----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:57:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.034969560000000 Atomic positions (fractional): *1 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 2 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 3 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 4 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 *5 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 6 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 7 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 8 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 *9 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 10 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 11 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 12 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 *13 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 14 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 15 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 16 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 *17 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 18 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 19 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 20 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 *21 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 22 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 23 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 24 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 *25 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 26 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 *27 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 28 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 *29 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 30 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 31 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 32 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 *33 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 34 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 35 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 36 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 *37 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 38 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 39 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 40 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.034969560000000 Atomic positions (fractional): *1 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 > 1 2 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 > 2 3 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 > 3 4 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 > 4 *5 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 > 5 6 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 > 6 7 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 > 7 8 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 > 8 *9 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 > 9 10 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 > 10 11 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 > 11 12 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 > 12 *13 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 > 13 14 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 > 14 15 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 > 15 16 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 > 16 *17 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 > 17 18 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 > 18 19 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 > 19 20 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 > 20 *21 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 > 21 22 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 > 22 23 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 > 23 24 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 > 24 *25 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 25 26 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 26 *27 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 27 28 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 28 *29 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 > 29 30 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 > 30 31 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 > 31 32 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 > 32 *33 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 > 33 34 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 > 34 35 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 > 35 36 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 > 36 *37 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 > 37 38 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 > 38 39 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 > 39 40 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.104908680000001 Atomic positions (fractional): *1 Se 0.97567706445326 0.60438017085161 0.16666666666667 78.960 > 1 2 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 > 1 3 Se 0.97567706445326 0.60438017085161 0.83333333333333 78.960 > 1 4 Se 0.02432293554674 0.39561982914839 0.16666666666667 78.960 > 2 5 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 > 2 6 Se 0.02432293554674 0.39561982914839 0.83333333333333 78.960 > 2 7 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 > 3 8 Se 0.47567706445326 0.89561982914839 0.33333333333333 78.960 > 3 9 Se 0.47567706445326 0.89561982914839 0.66666666666667 78.960 > 3 10 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 > 4 11 Se 0.52432293554674 0.10438017085161 0.33333333333333 78.960 > 4 12 Se 0.52432293554674 0.10438017085161 0.66666666666667 78.960 > 4 *13 Se 0.09411439871824 0.91209395354659 0.16666666666667 78.960 > 5 14 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 > 5 15 Se 0.09411439871824 0.91209395354659 0.83333333333333 78.960 > 5 16 Se 0.90588560128176 0.08790604645341 0.16666666666667 78.960 > 6 17 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 > 6 18 Se 0.90588560128176 0.08790604645341 0.83333333333333 78.960 > 6 19 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 > 7 20 Se 0.59411439871824 0.58790604645341 0.33333333333333 78.960 > 7 21 Se 0.59411439871824 0.58790604645341 0.66666666666667 78.960 > 7 22 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 > 8 23 Se 0.40588560128176 0.41209395354659 0.33333333333333 78.960 > 8 24 Se 0.40588560128176 0.41209395354659 0.66666666666667 78.960 > 8 *25 Se 0.30689972206272 0.02002912066609 0.16666666666667 78.960 > 9 26 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 > 9 27 Se 0.30689972206272 0.02002912066609 0.83333333333333 78.960 > 9 28 Se 0.69310027793728 0.97997087933391 0.16666666666667 78.960 > 10 29 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 > 10 30 Se 0.69310027793728 0.97997087933391 0.83333333333333 78.960 > 10 31 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 > 11 32 Se 0.80689972206272 0.47997087933390 0.33333333333333 78.960 > 11 33 Se 0.80689972206272 0.47997087933390 0.66666666666667 78.960 > 11 34 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 > 12 35 Se 0.19310027793728 0.52002912066609 0.33333333333333 78.960 > 12 36 Se 0.19310027793728 0.52002912066609 0.66666666666667 78.960 > 12 *37 Se 0.31762749658750 0.78571042271375 0.16666666666667 78.960 > 13 38 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 > 13 39 Se 0.31762749658750 0.78571042271375 0.83333333333333 78.960 > 13 40 Se 0.68237250341250 0.21428957728625 0.16666666666667 78.960 > 14 41 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 > 14 42 Se 0.68237250341250 0.21428957728625 0.83333333333333 78.960 > 14 43 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 > 15 44 Se 0.81762749658750 0.71428957728625 0.33333333333333 78.960 > 15 45 Se 0.81762749658750 0.71428957728625 0.66666666666667 78.960 > 15 46 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 > 16 47 Se 0.18237250341250 0.28571042271375 0.33333333333333 78.960 > 16 48 Se 0.18237250341250 0.28571042271375 0.66666666666667 78.960 > 16 *49 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 > 17 50 Se 0.11256363159719 0.74900854816833 0.33333333333333 78.960 > 17 51 Se 0.11256363159719 0.74900854816833 0.66666666666667 78.960 > 17 52 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 > 18 53 Se 0.88743636840281 0.25099145183167 0.33333333333333 78.960 > 18 54 Se 0.88743636840281 0.25099145183167 0.66666666666667 78.960 > 18 55 Se 0.61256363159719 0.75099145183167 0.16666666666667 78.960 > 19 56 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 > 19 57 Se 0.61256363159719 0.75099145183167 0.83333333333333 78.960 > 19 58 Se 0.38743636840281 0.24900854816833 0.16666666666667 78.960 > 20 59 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 > 20 60 Se 0.38743636840281 0.24900854816833 0.83333333333333 78.960 > 20 *61 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 > 21 62 Se 0.11243799105766 0.11680629850647 0.33333333333333 78.960 > 21 63 Se 0.11243799105766 0.11680629850647 0.66666666666667 78.960 > 21 64 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 > 22 65 Se 0.88756200894234 0.88319370149353 0.33333333333333 78.960 > 22 66 Se 0.88756200894234 0.88319370149353 0.66666666666667 78.960 > 22 67 Se 0.61243799105766 0.38319370149353 0.16666666666667 78.960 > 23 68 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 > 23 69 Se 0.61243799105766 0.38319370149353 0.83333333333333 78.960 > 23 70 Se 0.38756200894234 0.61680629850647 0.16666666666667 78.960 > 24 71 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 > 24 72 Se 0.38756200894234 0.61680629850647 0.83333333333333 78.960 > 24 *73 In 0.50000000000000 0.50000000000000 0.16666666666667 114.818 > 25 74 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 25 75 In 0.50000000000000 0.50000000000000 0.83333333333333 114.818 > 25 76 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 26 77 In 0.00000000000000 0.00000000000000 0.33333333333333 114.818 > 26 78 In 0.00000000000000 0.00000000000000 0.66666666666667 114.818 > 26 *79 In 0.50000000000000 0.00000000000000 0.16666666666667 114.818 > 27 80 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 27 81 In 0.50000000000000 0.00000000000000 0.83333333333333 114.818 > 27 82 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 28 83 In 0.00000000000000 0.50000000000000 0.33333333333333 114.818 > 28 84 In 0.00000000000000 0.50000000000000 0.66666666666667 114.818 > 28 *85 Sm 0.74891402861228 0.60481878213913 0.16666666666667 150.360 > 29 86 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 > 29 87 Sm 0.74891402861228 0.60481878213913 0.83333333333333 150.360 > 29 88 Sm 0.25108597138772 0.39518121786087 0.16666666666667 150.360 > 30 89 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 > 30 90 Sm 0.25108597138772 0.39518121786087 0.83333333333333 150.360 > 30 91 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 > 31 92 Sm 0.24891402861228 0.89518121786087 0.33333333333333 150.360 > 31 93 Sm 0.24891402861228 0.89518121786087 0.66666666666667 150.360 > 31 94 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 > 32 95 Sm 0.75108597138772 0.10481878213913 0.33333333333333 150.360 > 32 96 Sm 0.75108597138772 0.10481878213913 0.66666666666667 150.360 > 32 *97 Sm 0.95838445212515 0.77519575779232 0.16666666666667 150.360 > 33 98 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 > 33 99 Sm 0.95838445212515 0.77519575779232 0.83333333333333 150.360 > 33 100 Sm 0.04161554787485 0.22480424220768 0.16666666666667 150.360 > 34 101 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 > 34 102 Sm 0.04161554787485 0.22480424220768 0.83333333333333 150.360 > 34 103 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 > 35 104 Sm 0.45838445212515 0.72480424220768 0.33333333333333 150.360 > 35 105 Sm 0.45838445212515 0.72480424220768 0.66666666666667 150.360 > 35 106 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 > 36 107 Sm 0.54161554787485 0.27519575779232 0.33333333333333 150.360 > 36 108 Sm 0.54161554787485 0.27519575779232 0.66666666666667 150.360 > 36 *109 Sm 0.18702795759600 0.64570841450071 0.16666666666667 150.360 > 37 110 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 > 37 111 Sm 0.18702795759600 0.64570841450071 0.83333333333333 150.360 > 37 112 Sm 0.81297204240400 0.35429158549929 0.16666666666667 150.360 > 38 113 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 > 38 114 Sm 0.81297204240400 0.35429158549929 0.83333333333333 150.360 > 38 115 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 > 39 116 Sm 0.68702795759600 0.85429158549929 0.33333333333333 150.360 > 39 117 Sm 0.68702795759600 0.85429158549929 0.66666666666667 150.360 > 39 118 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 > 40 119 Sm 0.31297204240400 0.14570841450071 0.33333333333333 150.360 > 40 120 Sm 0.31297204240400 0.14570841450071 0.66666666666667 150.360 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7126708 0.0000000 0.0000000 0.0000000 13.6799375 0.0000000 0.0000000 0.0000000 11.1521586 -------------------------- Born effective charges -------------------------- 1 Se -2.3589001 -0.0346857 0.0000000 -0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 2 Se -2.3589001 -0.0346857 0.0000000 -0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 3 Se -2.3589001 0.0346857 0.0000000 0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 4 Se -2.3589001 0.0346857 0.0000000 0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 5 Se -2.9233366 0.1575590 0.0000000 0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 6 Se -2.9233366 0.1575590 0.0000000 0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 7 Se -2.9233366 -0.1575590 0.0000000 -0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 8 Se -2.9233366 -0.1575590 0.0000000 -0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 9 Se -1.9512917 -0.1756424 0.0000000 -0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 10 Se -1.9512917 -0.1756424 0.0000000 -0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 11 Se -1.9512917 0.1756424 0.0000000 0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 12 Se -1.9512917 0.1756424 0.0000000 0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 13 Se -2.0719745 0.7333872 0.0000000 0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 14 Se -2.0719745 0.7333872 0.0000000 0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 15 Se -2.0719745 -0.7333872 0.0000000 -0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 16 Se -2.0719745 -0.7333872 0.0000000 -0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 17 Se -2.3539958 0.4687206 0.0000000 0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 18 Se -2.3539958 0.4687206 0.0000000 0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 19 Se -2.3539958 -0.4687206 0.0000000 -0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 20 Se -2.3539958 -0.4687206 0.0000000 -0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 21 Se -2.9174799 0.6693072 0.0000000 -0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 22 Se -2.9174799 0.6693072 0.0000000 -0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 23 Se -2.9174799 -0.6693072 0.0000000 0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 24 Se -2.9174799 -0.6693072 0.0000000 0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 25 In 3.2676345 0.7489804 0.0000000 0.4155972 4.7163959 0.0000000 0.0000000 0.0000000 4.3569445 26 In 3.2676345 -0.7489804 0.0000000 -0.4155972 4.7163959 0.0000000 0.0000000 0.0000000 4.3569445 27 In 3.3380156 -0.1605320 0.0000000 -0.1697008 3.7169728 0.0000000 0.0000000 0.0000000 4.2145195 28 In 3.3380156 0.1605320 0.0000000 0.1697008 3.7169728 0.0000000 0.0000000 0.0000000 4.2145195 29 Sm 4.1973965 -0.0501766 0.0000000 0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 30 Sm 4.1973965 -0.0501766 0.0000000 0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 31 Sm 4.1973965 0.0501766 0.0000000 -0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 32 Sm 4.1973965 0.0501766 0.0000000 -0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 33 Sm 2.9000567 -0.1383546 0.0000000 -0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 34 Sm 2.9000567 -0.1383546 0.0000000 -0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 35 Sm 2.9000567 0.1383546 0.0000000 0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 36 Sm 2.9000567 0.1383546 0.0000000 0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 37 Sm 4.1767004 0.1871994 0.0000000 -0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 38 Sm 4.1767004 0.1871994 0.0000000 -0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 39 Sm 4.1767004 -0.1871994 0.0000000 0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 40 Sm 4.1767004 -0.1871994 0.0000000 0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 287 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 21), data: (808, 43) @ (43, 21) |-- (308, 287), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 640 - Time: 0.845 Solver_block: 200 / 640 - Time: 0.736 Solver_block: 300 / 640 - Time: 0.702 Solver_block: 400 / 640 - Time: 0.703 Solver_block: 500 / 640 - Time: 0.702 Solver_block: 600 / 640 - Time: 0.711 Solver_block: 640 / 640 - Time: 0.394 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.980 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 287 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 21), data: (808, 43) @ (43, 21) |-- (308, 287), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:57:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.034969560000000 Atomic positions (fractional): 1 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 2 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 3 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 4 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 5 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 6 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 7 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 8 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 9 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 10 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 11 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 12 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 13 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 14 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 15 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 16 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 17 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 18 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 19 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 20 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 21 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 22 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 23 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 24 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 25 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 26 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 27 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 28 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 29 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 30 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 31 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 32 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 33 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 34 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 35 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 36 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 37 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 38 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 39 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 40 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.104908680000001 Atomic positions (fractional): 1 Se 0.97567706445326 0.60438017085161 0.16666666666667 78.960 > 1 2 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 > 1 3 Se 0.97567706445326 0.60438017085161 0.83333333333333 78.960 > 1 4 Se 0.02432293554674 0.39561982914839 0.16666666666667 78.960 > 4 5 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 > 4 6 Se 0.02432293554674 0.39561982914839 0.83333333333333 78.960 > 4 7 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 > 7 8 Se 0.47567706445326 0.89561982914839 0.33333333333333 78.960 > 7 9 Se 0.47567706445326 0.89561982914839 0.66666666666667 78.960 > 7 10 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 > 10 11 Se 0.52432293554674 0.10438017085161 0.33333333333333 78.960 > 10 12 Se 0.52432293554674 0.10438017085161 0.66666666666667 78.960 > 10 13 Se 0.09411439871824 0.91209395354659 0.16666666666667 78.960 > 13 14 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 > 13 15 Se 0.09411439871824 0.91209395354659 0.83333333333333 78.960 > 13 16 Se 0.90588560128176 0.08790604645341 0.16666666666667 78.960 > 16 17 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 > 16 18 Se 0.90588560128176 0.08790604645341 0.83333333333333 78.960 > 16 19 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 > 19 20 Se 0.59411439871824 0.58790604645341 0.33333333333333 78.960 > 19 21 Se 0.59411439871824 0.58790604645341 0.66666666666667 78.960 > 19 22 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 > 22 23 Se 0.40588560128176 0.41209395354659 0.33333333333333 78.960 > 22 24 Se 0.40588560128176 0.41209395354659 0.66666666666667 78.960 > 22 25 Se 0.30689972206272 0.02002912066609 0.16666666666667 78.960 > 25 26 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 > 25 27 Se 0.30689972206272 0.02002912066609 0.83333333333333 78.960 > 25 28 Se 0.69310027793728 0.97997087933391 0.16666666666667 78.960 > 28 29 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 > 28 30 Se 0.69310027793728 0.97997087933391 0.83333333333333 78.960 > 28 31 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 > 31 32 Se 0.80689972206272 0.47997087933390 0.33333333333333 78.960 > 31 33 Se 0.80689972206272 0.47997087933390 0.66666666666667 78.960 > 31 34 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 > 34 35 Se 0.19310027793728 0.52002912066609 0.33333333333333 78.960 > 34 36 Se 0.19310027793728 0.52002912066609 0.66666666666667 78.960 > 34 37 Se 0.31762749658750 0.78571042271375 0.16666666666667 78.960 > 37 38 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 > 37 39 Se 0.31762749658750 0.78571042271375 0.83333333333333 78.960 > 37 40 Se 0.68237250341250 0.21428957728625 0.16666666666667 78.960 > 40 41 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 > 40 42 Se 0.68237250341250 0.21428957728625 0.83333333333333 78.960 > 40 43 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 > 43 44 Se 0.81762749658750 0.71428957728625 0.33333333333333 78.960 > 43 45 Se 0.81762749658750 0.71428957728625 0.66666666666667 78.960 > 43 46 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 > 46 47 Se 0.18237250341250 0.28571042271375 0.33333333333333 78.960 > 46 48 Se 0.18237250341250 0.28571042271375 0.66666666666667 78.960 > 46 49 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 > 49 50 Se 0.11256363159719 0.74900854816833 0.33333333333333 78.960 > 49 51 Se 0.11256363159719 0.74900854816833 0.66666666666667 78.960 > 49 52 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 > 52 53 Se 0.88743636840281 0.25099145183167 0.33333333333333 78.960 > 52 54 Se 0.88743636840281 0.25099145183167 0.66666666666667 78.960 > 52 55 Se 0.61256363159719 0.75099145183167 0.16666666666667 78.960 > 55 56 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 > 55 57 Se 0.61256363159719 0.75099145183167 0.83333333333333 78.960 > 55 58 Se 0.38743636840281 0.24900854816833 0.16666666666667 78.960 > 58 59 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 > 58 60 Se 0.38743636840281 0.24900854816833 0.83333333333333 78.960 > 58 61 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 > 61 62 Se 0.11243799105766 0.11680629850647 0.33333333333333 78.960 > 61 63 Se 0.11243799105766 0.11680629850647 0.66666666666667 78.960 > 61 64 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 > 64 65 Se 0.88756200894234 0.88319370149353 0.33333333333333 78.960 > 64 66 Se 0.88756200894234 0.88319370149353 0.66666666666667 78.960 > 64 67 Se 0.61243799105766 0.38319370149353 0.16666666666667 78.960 > 67 68 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 > 67 69 Se 0.61243799105766 0.38319370149353 0.83333333333333 78.960 > 67 70 Se 0.38756200894234 0.61680629850647 0.16666666666667 78.960 > 70 71 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 > 70 72 Se 0.38756200894234 0.61680629850647 0.83333333333333 78.960 > 70 73 In 0.50000000000000 0.50000000000000 0.16666666666667 114.818 > 73 74 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 73 75 In 0.50000000000000 0.50000000000000 0.83333333333333 114.818 > 73 76 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 76 77 In 0.00000000000000 0.00000000000000 0.33333333333333 114.818 > 76 78 In 0.00000000000000 0.00000000000000 0.66666666666667 114.818 > 76 79 In 0.50000000000000 0.00000000000000 0.16666666666667 114.818 > 79 80 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 79 81 In 0.50000000000000 0.00000000000000 0.83333333333333 114.818 > 79 82 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 82 83 In 0.00000000000000 0.50000000000000 0.33333333333333 114.818 > 82 84 In 0.00000000000000 0.50000000000000 0.66666666666667 114.818 > 82 85 Sm 0.74891402861228 0.60481878213913 0.16666666666667 150.360 > 85 86 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 > 85 87 Sm 0.74891402861228 0.60481878213913 0.83333333333333 150.360 > 85 88 Sm 0.25108597138772 0.39518121786087 0.16666666666667 150.360 > 88 89 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 > 88 90 Sm 0.25108597138772 0.39518121786087 0.83333333333333 150.360 > 88 91 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 > 91 92 Sm 0.24891402861228 0.89518121786087 0.33333333333333 150.360 > 91 93 Sm 0.24891402861228 0.89518121786087 0.66666666666667 150.360 > 91 94 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 > 94 95 Sm 0.75108597138772 0.10481878213913 0.33333333333333 150.360 > 94 96 Sm 0.75108597138772 0.10481878213913 0.66666666666667 150.360 > 94 97 Sm 0.95838445212515 0.77519575779232 0.16666666666667 150.360 > 97 98 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 > 97 99 Sm 0.95838445212515 0.77519575779232 0.83333333333333 150.360 > 97 100 Sm 0.04161554787485 0.22480424220768 0.16666666666667 150.360 > 100 101 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 > 100 102 Sm 0.04161554787485 0.22480424220768 0.83333333333333 150.360 > 100 103 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 > 103 104 Sm 0.45838445212515 0.72480424220768 0.33333333333333 150.360 > 103 105 Sm 0.45838445212515 0.72480424220768 0.66666666666667 150.360 > 103 106 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 > 106 107 Sm 0.54161554787485 0.27519575779232 0.33333333333333 150.360 > 106 108 Sm 0.54161554787485 0.27519575779232 0.66666666666667 150.360 > 106 109 Sm 0.18702795759600 0.64570841450071 0.16666666666667 150.360 > 109 110 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 > 109 111 Sm 0.18702795759600 0.64570841450071 0.83333333333333 150.360 > 109 112 Sm 0.81297204240400 0.35429158549929 0.16666666666667 150.360 > 112 113 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 > 112 114 Sm 0.81297204240400 0.35429158549929 0.83333333333333 150.360 > 112 115 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 > 115 116 Sm 0.68702795759600 0.85429158549929 0.33333333333333 150.360 > 115 117 Sm 0.68702795759600 0.85429158549929 0.66666666666667 150.360 > 115 118 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 > 118 119 Sm 0.31297204240400 0.14570841450071 0.33333333333333 150.360 > 118 120 Sm 0.31297204240400 0.14570841450071 0.66666666666667 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7126708 0.0000000 0.0000000 0.0000000 13.6799375 0.0000000 0.0000000 0.0000000 11.1521586 -------------------------- Born effective charges -------------------------- 1 Se -2.3589001 -0.0346857 0.0000000 -0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 2 Se -2.3589001 -0.0346857 0.0000000 -0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 3 Se -2.3589001 0.0346857 0.0000000 0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 4 Se -2.3589001 0.0346857 0.0000000 0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 5 Se -2.9233366 0.1575590 0.0000000 0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 6 Se -2.9233366 0.1575590 0.0000000 0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 7 Se -2.9233366 -0.1575590 0.0000000 -0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 8 Se -2.9233366 -0.1575590 0.0000000 -0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 9 Se -1.9512917 -0.1756424 0.0000000 -0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 10 Se -1.9512917 -0.1756424 0.0000000 -0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 11 Se -1.9512917 0.1756424 0.0000000 0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 12 Se -1.9512917 0.1756424 0.0000000 0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 13 Se -2.0719745 0.7333872 0.0000000 0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 14 Se -2.0719745 0.7333872 0.0000000 0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 15 Se -2.0719745 -0.7333872 0.0000000 -0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 16 Se -2.0719745 -0.7333872 0.0000000 -0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 17 Se -2.3539958 0.4687206 0.0000000 0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 18 Se -2.3539958 0.4687206 0.0000000 0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 19 Se -2.3539958 -0.4687206 0.0000000 -0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 20 Se -2.3539958 -0.4687206 0.0000000 -0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 21 Se -2.9174799 0.6693072 0.0000000 -0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 22 Se -2.9174799 0.6693072 0.0000000 -0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 23 Se -2.9174799 -0.6693072 0.0000000 0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 24 Se -2.9174799 -0.6693072 0.0000000 0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 25 In 3.2676345 0.7489804 0.0000000 0.4155972 4.7163959 0.0000000 0.0000000 0.0000000 4.3569445 26 In 3.2676345 -0.7489804 0.0000000 -0.4155972 4.7163959 0.0000000 0.0000000 0.0000000 4.3569445 27 In 3.3380156 -0.1605320 0.0000000 -0.1697008 3.7169728 0.0000000 0.0000000 0.0000000 4.2145195 28 In 3.3380156 0.1605320 0.0000000 0.1697008 3.7169728 0.0000000 0.0000000 0.0000000 4.2145195 29 Sm 4.1973965 -0.0501766 0.0000000 0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 30 Sm 4.1973965 -0.0501766 0.0000000 0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 31 Sm 4.1973965 0.0501766 0.0000000 -0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 32 Sm 4.1973965 0.0501766 0.0000000 -0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 33 Sm 2.9000567 -0.1383546 0.0000000 -0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 34 Sm 2.9000567 -0.1383546 0.0000000 -0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 35 Sm 2.9000567 0.1383546 0.0000000 0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 36 Sm 2.9000567 0.1383546 0.0000000 0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 37 Sm 4.1767004 0.1871994 0.0000000 -0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 38 Sm 4.1767004 0.1871994 0.0000000 -0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 39 Sm 4.1767004 -0.1871994 0.0000000 0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 40 Sm 4.1767004 -0.1871994 0.0000000 0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:58:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:58:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.034969560000000 Atomic positions (fractional): 1 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 2 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 3 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 4 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 5 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 6 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 7 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 8 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 9 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 10 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 11 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 12 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 13 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 14 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 15 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 16 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 17 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 18 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 19 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 20 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 21 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 22 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 23 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 24 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 25 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 26 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 27 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 28 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 29 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 30 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 31 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 32 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 33 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 34 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 35 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 36 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 37 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 38 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 39 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 40 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.019703800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.339927990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.104908680000001 Atomic positions (fractional): 1 Se 0.97567706445326 0.60438017085161 0.16666666666667 78.960 > 1 2 Se 0.97567706445326 0.60438017085161 0.50000000000000 78.960 > 1 3 Se 0.97567706445326 0.60438017085161 0.83333333333333 78.960 > 1 4 Se 0.02432293554674 0.39561982914839 0.16666666666667 78.960 > 4 5 Se 0.02432293554674 0.39561982914839 0.50000000000000 78.960 > 4 6 Se 0.02432293554674 0.39561982914839 0.83333333333333 78.960 > 4 7 Se 0.47567706445326 0.89561982914839 0.00000000000000 78.960 > 7 8 Se 0.47567706445326 0.89561982914839 0.33333333333333 78.960 > 7 9 Se 0.47567706445326 0.89561982914839 0.66666666666667 78.960 > 7 10 Se 0.52432293554674 0.10438017085161 0.00000000000000 78.960 > 10 11 Se 0.52432293554674 0.10438017085161 0.33333333333333 78.960 > 10 12 Se 0.52432293554674 0.10438017085161 0.66666666666667 78.960 > 10 13 Se 0.09411439871824 0.91209395354659 0.16666666666667 78.960 > 13 14 Se 0.09411439871824 0.91209395354659 0.50000000000000 78.960 > 13 15 Se 0.09411439871824 0.91209395354659 0.83333333333333 78.960 > 13 16 Se 0.90588560128176 0.08790604645341 0.16666666666667 78.960 > 16 17 Se 0.90588560128176 0.08790604645341 0.50000000000000 78.960 > 16 18 Se 0.90588560128176 0.08790604645341 0.83333333333333 78.960 > 16 19 Se 0.59411439871824 0.58790604645341 0.00000000000000 78.960 > 19 20 Se 0.59411439871824 0.58790604645341 0.33333333333333 78.960 > 19 21 Se 0.59411439871824 0.58790604645341 0.66666666666667 78.960 > 19 22 Se 0.40588560128176 0.41209395354659 0.00000000000000 78.960 > 22 23 Se 0.40588560128176 0.41209395354659 0.33333333333333 78.960 > 22 24 Se 0.40588560128176 0.41209395354659 0.66666666666667 78.960 > 22 25 Se 0.30689972206272 0.02002912066609 0.16666666666667 78.960 > 25 26 Se 0.30689972206272 0.02002912066609 0.50000000000000 78.960 > 25 27 Se 0.30689972206272 0.02002912066609 0.83333333333333 78.960 > 25 28 Se 0.69310027793728 0.97997087933391 0.16666666666667 78.960 > 28 29 Se 0.69310027793728 0.97997087933391 0.50000000000000 78.960 > 28 30 Se 0.69310027793728 0.97997087933391 0.83333333333333 78.960 > 28 31 Se 0.80689972206272 0.47997087933390 0.00000000000000 78.960 > 31 32 Se 0.80689972206272 0.47997087933390 0.33333333333333 78.960 > 31 33 Se 0.80689972206272 0.47997087933390 0.66666666666667 78.960 > 31 34 Se 0.19310027793728 0.52002912066609 0.00000000000000 78.960 > 34 35 Se 0.19310027793728 0.52002912066609 0.33333333333333 78.960 > 34 36 Se 0.19310027793728 0.52002912066609 0.66666666666667 78.960 > 34 37 Se 0.31762749658750 0.78571042271375 0.16666666666667 78.960 > 37 38 Se 0.31762749658750 0.78571042271375 0.50000000000000 78.960 > 37 39 Se 0.31762749658750 0.78571042271375 0.83333333333333 78.960 > 37 40 Se 0.68237250341250 0.21428957728625 0.16666666666667 78.960 > 40 41 Se 0.68237250341250 0.21428957728625 0.50000000000000 78.960 > 40 42 Se 0.68237250341250 0.21428957728625 0.83333333333333 78.960 > 40 43 Se 0.81762749658750 0.71428957728625 0.00000000000000 78.960 > 43 44 Se 0.81762749658750 0.71428957728625 0.33333333333333 78.960 > 43 45 Se 0.81762749658750 0.71428957728625 0.66666666666667 78.960 > 43 46 Se 0.18237250341250 0.28571042271375 0.00000000000000 78.960 > 46 47 Se 0.18237250341250 0.28571042271375 0.33333333333333 78.960 > 46 48 Se 0.18237250341250 0.28571042271375 0.66666666666667 78.960 > 46 49 Se 0.11256363159719 0.74900854816833 0.00000000000000 78.960 > 49 50 Se 0.11256363159719 0.74900854816833 0.33333333333333 78.960 > 49 51 Se 0.11256363159719 0.74900854816833 0.66666666666667 78.960 > 49 52 Se 0.88743636840281 0.25099145183167 0.00000000000000 78.960 > 52 53 Se 0.88743636840281 0.25099145183167 0.33333333333333 78.960 > 52 54 Se 0.88743636840281 0.25099145183167 0.66666666666667 78.960 > 52 55 Se 0.61256363159719 0.75099145183167 0.16666666666667 78.960 > 55 56 Se 0.61256363159719 0.75099145183167 0.50000000000000 78.960 > 55 57 Se 0.61256363159719 0.75099145183167 0.83333333333333 78.960 > 55 58 Se 0.38743636840281 0.24900854816833 0.16666666666667 78.960 > 58 59 Se 0.38743636840281 0.24900854816833 0.50000000000000 78.960 > 58 60 Se 0.38743636840281 0.24900854816833 0.83333333333333 78.960 > 58 61 Se 0.11243799105766 0.11680629850647 0.00000000000000 78.960 > 61 62 Se 0.11243799105766 0.11680629850647 0.33333333333333 78.960 > 61 63 Se 0.11243799105766 0.11680629850647 0.66666666666667 78.960 > 61 64 Se 0.88756200894234 0.88319370149353 0.00000000000000 78.960 > 64 65 Se 0.88756200894234 0.88319370149353 0.33333333333333 78.960 > 64 66 Se 0.88756200894234 0.88319370149353 0.66666666666667 78.960 > 64 67 Se 0.61243799105766 0.38319370149353 0.16666666666667 78.960 > 67 68 Se 0.61243799105766 0.38319370149353 0.50000000000000 78.960 > 67 69 Se 0.61243799105766 0.38319370149353 0.83333333333333 78.960 > 67 70 Se 0.38756200894234 0.61680629850647 0.16666666666667 78.960 > 70 71 Se 0.38756200894234 0.61680629850647 0.50000000000000 78.960 > 70 72 Se 0.38756200894234 0.61680629850647 0.83333333333333 78.960 > 70 73 In 0.50000000000000 0.50000000000000 0.16666666666667 114.818 > 73 74 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 73 75 In 0.50000000000000 0.50000000000000 0.83333333333333 114.818 > 73 76 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 76 77 In 0.00000000000000 0.00000000000000 0.33333333333333 114.818 > 76 78 In 0.00000000000000 0.00000000000000 0.66666666666667 114.818 > 76 79 In 0.50000000000000 0.00000000000000 0.16666666666667 114.818 > 79 80 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 79 81 In 0.50000000000000 0.00000000000000 0.83333333333333 114.818 > 79 82 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 82 83 In 0.00000000000000 0.50000000000000 0.33333333333333 114.818 > 82 84 In 0.00000000000000 0.50000000000000 0.66666666666667 114.818 > 82 85 Sm 0.74891402861228 0.60481878213913 0.16666666666667 150.360 > 85 86 Sm 0.74891402861228 0.60481878213913 0.50000000000000 150.360 > 85 87 Sm 0.74891402861228 0.60481878213913 0.83333333333333 150.360 > 85 88 Sm 0.25108597138772 0.39518121786087 0.16666666666667 150.360 > 88 89 Sm 0.25108597138772 0.39518121786087 0.50000000000000 150.360 > 88 90 Sm 0.25108597138772 0.39518121786087 0.83333333333333 150.360 > 88 91 Sm 0.24891402861228 0.89518121786087 0.00000000000000 150.360 > 91 92 Sm 0.24891402861228 0.89518121786087 0.33333333333333 150.360 > 91 93 Sm 0.24891402861228 0.89518121786087 0.66666666666667 150.360 > 91 94 Sm 0.75108597138772 0.10481878213913 0.00000000000000 150.360 > 94 95 Sm 0.75108597138772 0.10481878213913 0.33333333333333 150.360 > 94 96 Sm 0.75108597138772 0.10481878213913 0.66666666666667 150.360 > 94 97 Sm 0.95838445212515 0.77519575779232 0.16666666666667 150.360 > 97 98 Sm 0.95838445212515 0.77519575779232 0.50000000000000 150.360 > 97 99 Sm 0.95838445212515 0.77519575779232 0.83333333333333 150.360 > 97 100 Sm 0.04161554787485 0.22480424220768 0.16666666666667 150.360 > 100 101 Sm 0.04161554787485 0.22480424220768 0.50000000000000 150.360 > 100 102 Sm 0.04161554787485 0.22480424220768 0.83333333333333 150.360 > 100 103 Sm 0.45838445212515 0.72480424220768 0.00000000000000 150.360 > 103 104 Sm 0.45838445212515 0.72480424220768 0.33333333333333 150.360 > 103 105 Sm 0.45838445212515 0.72480424220768 0.66666666666667 150.360 > 103 106 Sm 0.54161554787485 0.27519575779232 0.00000000000000 150.360 > 106 107 Sm 0.54161554787485 0.27519575779232 0.33333333333333 150.360 > 106 108 Sm 0.54161554787485 0.27519575779232 0.66666666666667 150.360 > 106 109 Sm 0.18702795759600 0.64570841450071 0.16666666666667 150.360 > 109 110 Sm 0.18702795759600 0.64570841450071 0.50000000000000 150.360 > 109 111 Sm 0.18702795759600 0.64570841450071 0.83333333333333 150.360 > 109 112 Sm 0.81297204240400 0.35429158549929 0.16666666666667 150.360 > 112 113 Sm 0.81297204240400 0.35429158549929 0.50000000000000 150.360 > 112 114 Sm 0.81297204240400 0.35429158549929 0.83333333333333 150.360 > 112 115 Sm 0.68702795759600 0.85429158549929 0.00000000000000 150.360 > 115 116 Sm 0.68702795759600 0.85429158549929 0.33333333333333 150.360 > 115 117 Sm 0.68702795759600 0.85429158549929 0.66666666666667 150.360 > 115 118 Sm 0.31297204240400 0.14570841450071 0.00000000000000 150.360 > 118 119 Sm 0.31297204240400 0.14570841450071 0.33333333333333 150.360 > 118 120 Sm 0.31297204240400 0.14570841450071 0.66666666666667 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.7126708 0.0000000 0.0000000 0.0000000 13.6799375 0.0000000 0.0000000 0.0000000 11.1521586 -------------------------- Born effective charges -------------------------- 1 Se -2.3589001 -0.0346857 0.0000000 -0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 2 Se -2.3589001 -0.0346857 0.0000000 -0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 3 Se -2.3589001 0.0346857 0.0000000 0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 4 Se -2.3589001 0.0346857 0.0000000 0.1155204 -2.5544547 0.0000000 0.0000000 0.0000000 -2.0311712 5 Se -2.9233366 0.1575590 0.0000000 0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 6 Se -2.9233366 0.1575590 0.0000000 0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 7 Se -2.9233366 -0.1575590 0.0000000 -0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 8 Se -2.9233366 -0.1575590 0.0000000 -0.8449662 -2.2248921 0.0000000 0.0000000 0.0000000 -2.9573754 9 Se -1.9512917 -0.1756424 0.0000000 -0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 10 Se -1.9512917 -0.1756424 0.0000000 -0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 11 Se -1.9512917 0.1756424 0.0000000 0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 12 Se -1.9512917 0.1756424 0.0000000 0.1147775 -3.9317661 0.0000000 0.0000000 0.0000000 -3.2569096 13 Se -2.0719745 0.7333872 0.0000000 0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 14 Se -2.0719745 0.7333872 0.0000000 0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 15 Se -2.0719745 -0.7333872 0.0000000 -0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 16 Se -2.0719745 -0.7333872 0.0000000 -0.7567391 -3.3753828 0.0000000 0.0000000 0.0000000 -3.0154238 17 Se -2.3539958 0.4687206 0.0000000 0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 18 Se -2.3539958 0.4687206 0.0000000 0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 19 Se -2.3539958 -0.4687206 0.0000000 -0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 20 Se -2.3539958 -0.4687206 0.0000000 -0.6206896 -2.8478512 0.0000000 0.0000000 0.0000000 -3.5563129 21 Se -2.9174799 0.6693072 0.0000000 -0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 22 Se -2.9174799 0.6693072 0.0000000 -0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 23 Se -2.9174799 -0.6693072 0.0000000 0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 24 Se -2.9174799 -0.6693072 0.0000000 0.2211093 -1.7555829 0.0000000 0.0000000 0.0000000 -1.9792041 25 In 3.2676345 0.7489804 0.0000000 0.4155972 4.7163959 0.0000000 0.0000000 0.0000000 4.3569445 26 In 3.2676345 -0.7489804 0.0000000 -0.4155972 4.7163959 0.0000000 0.0000000 0.0000000 4.3569445 27 In 3.3380156 -0.1605320 0.0000000 -0.1697008 3.7169728 0.0000000 0.0000000 0.0000000 4.2145195 28 In 3.3380156 0.1605320 0.0000000 0.1697008 3.7169728 0.0000000 0.0000000 0.0000000 4.2145195 29 Sm 4.1973965 -0.0501766 0.0000000 0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 30 Sm 4.1973965 -0.0501766 0.0000000 0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 31 Sm 4.1973965 0.0501766 0.0000000 -0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 32 Sm 4.1973965 0.0501766 0.0000000 -0.4642159 4.4434449 0.0000000 0.0000000 0.0000000 4.5963496 33 Sm 2.9000567 -0.1383546 0.0000000 -0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 34 Sm 2.9000567 -0.1383546 0.0000000 -0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 35 Sm 2.9000567 0.1383546 0.0000000 0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 36 Sm 2.9000567 0.1383546 0.0000000 0.1675694 3.5031475 0.0000000 0.0000000 0.0000000 3.9164627 37 Sm 4.1767004 0.1871994 0.0000000 -0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 38 Sm 4.1767004 0.1871994 0.0000000 -0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 39 Sm 4.1767004 -0.1871994 0.0000000 0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 40 Sm 4.1767004 -0.1871994 0.0000000 0.2495068 4.5266529 0.0000000 0.0000000 0.0000000 3.9978528 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 3 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 7.747 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 19.680 0.000 0.000) 19.680 0.404 ( 22.112 0.000 0.000) 22.112 0.712 ( 38.202 0.000 0.000) 38.202 0.801 ( 1.541 0.000 0.000) 1.541 0.904 ( -1.892 0.000 0.000) 1.892 1.021 ( -14.726 0.000 0.000) 14.726 1.126 ( -15.141 0.000 0.000) 15.141 1.214 ( 1.276 0.000 0.000) 1.276 1.228 ( 1.441 0.000 0.000) 1.441 1.311 ( 6.123 0.000 0.000) 6.123 1.477 ( -9.523 0.000 0.000) 9.523 1.524 ( -9.838 0.000 0.000) 9.838 1.536 ( 0.781 0.000 0.000) 0.781 1.586 ( -5.030 0.000 0.000) 5.030 1.602 ( -1.600 0.000 0.000) 1.600 1.671 ( 10.945 0.000 0.000) 10.945 1.724 ( 0.544 0.000 0.000) 0.544 1.848 ( 2.486 0.000 0.000) 2.486 1.856 ( 0.415 0.000 0.000) 0.415 1.947 ( 3.621 0.000 0.000) 3.621 1.986 ( -1.021 0.000 0.000) 1.021 2.036 ( -3.261 0.000 0.000) 3.261 2.062 ( -26.165 0.000 0.000) 26.165 2.079 ( -1.200 0.000 0.000) 1.200 2.104 ( 3.369 0.000 0.000) 3.369 2.112 ( 9.568 0.000 0.000) 9.568 2.221 ( 8.356 0.000 0.000) 8.356 2.273 ( -4.902 0.000 0.000) 4.902 2.286 ( 2.364 0.000 0.000) 2.364 2.340 ( 0.278 0.000 0.000) 0.278 2.358 ( 7.731 0.000 0.000) 7.731 2.370 ( -0.890 0.000 0.000) 0.890 2.547 ( -1.345 0.000 0.000) 1.345 2.584 ( -1.516 0.000 0.000) 1.516 2.680 ( -8.737 0.000 0.000) 8.737 2.764 ( 2.340 0.000 0.000) 2.340 2.826 ( -2.583 0.000 0.000) 2.583 2.840 ( -4.201 0.000 0.000) 4.201 2.918 ( -1.486 0.000 0.000) 1.486 2.932 ( 3.270 0.000 0.000) 3.270 3.065 ( -4.594 0.000 0.000) 4.594 3.137 ( -1.271 0.000 0.000) 1.271 3.192 ( 7.464 0.000 0.000) 7.464 3.271 ( 2.685 0.000 0.000) 2.685 3.332 ( -1.409 0.000 0.000) 1.409 3.408 ( -2.804 0.000 0.000) 2.804 3.428 ( 1.526 0.000 0.000) 1.526 3.442 ( 1.248 0.000 0.000) 1.248 3.500 ( -3.794 0.000 0.000) 3.794 3.517 ( -3.053 0.000 0.000) 3.053 3.541 ( 0.539 0.000 0.000) 0.539 3.593 ( -1.466 0.000 0.000) 1.466 3.595 ( 3.585 0.000 0.000) 3.585 3.597 ( 3.699 0.000 0.000) 3.699 3.602 ( -2.908 0.000 0.000) 2.908 3.694 ( 2.903 0.000 0.000) 2.903 3.704 ( -0.459 0.000 0.000) 0.459 3.722 ( 2.702 0.000 0.000) 2.702 3.727 ( -0.234 0.000 0.000) 0.234 3.759 ( -0.441 0.000 0.000) 0.441 3.770 ( 5.931 0.000 0.000) 5.931 3.798 ( -2.326 0.000 0.000) 2.326 3.808 ( -0.453 0.000 0.000) 0.453 3.925 ( 2.495 0.000 0.000) 2.495 3.969 ( 6.886 0.000 0.000) 6.886 3.991 ( 1.048 0.000 0.000) 1.048 4.049 ( -1.360 0.000 0.000) 1.360 4.054 ( -1.736 0.000 0.000) 1.736 4.062 ( 0.361 0.000 0.000) 0.361 4.072 ( -0.319 0.000 0.000) 0.319 4.081 ( 0.024 0.000 0.000) 0.024 4.083 ( -0.355 0.000 0.000) 0.355 4.189 ( 2.664 0.000 0.000) 2.664 4.201 ( -0.647 0.000 0.000) 0.647 4.242 ( -0.491 0.000 0.000) 0.491 4.265 ( 2.864 0.000 0.000) 2.864 4.273 ( 1.302 0.000 0.000) 1.302 4.312 ( -5.840 0.000 0.000) 5.840 4.329 ( 2.147 0.000 0.000) 2.147 4.345 ( 1.990 0.000 0.000) 1.990 4.389 ( 0.572 0.000 0.000) 0.572 4.429 ( -2.332 0.000 0.000) 2.332 4.461 ( -2.988 0.000 0.000) 2.988 4.463 ( -2.306 0.000 0.000) 2.306 4.512 ( 1.988 0.000 0.000) 1.988 4.604 ( 7.382 0.000 0.000) 7.382 4.634 ( 0.707 0.000 0.000) 0.707 4.650 ( -2.260 0.000 0.000) 2.260 4.691 ( -4.255 0.000 0.000) 4.255 4.770 ( 1.512 0.000 0.000) 1.512 4.783 ( 1.481 0.000 0.000) 1.481 4.815 ( -5.325 0.000 0.000) 5.325 4.827 ( -1.121 0.000 0.000) 1.121 4.833 ( -0.812 0.000 0.000) 0.812 4.887 ( 0.480 0.000 0.000) 0.480 4.937 ( -1.905 0.000 0.000) 1.905 5.051 ( 0.932 0.000 0.000) 0.932 5.054 ( 0.257 0.000 0.000) 0.257 5.065 ( -0.268 0.000 0.000) 0.268 5.079 ( -2.450 0.000 0.000) 2.450 5.147 ( 1.747 0.000 0.000) 1.747 5.247 ( -2.161 0.000 0.000) 2.161 5.261 ( 0.697 0.000 0.000) 0.697 5.306 ( -2.033 0.000 0.000) 2.033 5.348 ( 1.478 0.000 0.000) 1.478 5.392 ( 1.447 0.000 0.000) 1.447 5.480 ( -0.571 0.000 0.000) 0.571 5.503 ( -1.112 0.000 0.000) 1.112 5.570 ( 3.650 0.000 0.000) 3.650 5.653 ( -0.274 0.000 0.000) 0.274 5.733 ( -0.338 0.000 0.000) 0.338 5.734 ( -0.394 0.000 0.000) 0.394 5.797 ( 3.048 0.000 0.000) 3.048 5.908 ( -2.797 0.000 0.000) 2.797 6.048 ( -0.038 0.000 0.000) 0.038 6.082 ( -0.881 0.000 0.000) 0.881 6.606 ( 0.788 0.000 0.000) 0.788 6.609 ( 0.595 0.000 0.000) 0.595 7.757 ( 1.102 0.000 0.000) 1.102 7.823 ( -1.854 0.000 0.000) 1.854 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -18.448 0.000 0.000) 18.448 0.697 ( 18.448 0.000 0.000) 18.448 0.764 ( -14.881 0.000 0.000) 14.881 0.764 ( 14.881 0.000 0.000) 14.881 0.881 ( -2.687 0.000 0.000) 2.687 0.881 ( 2.687 0.000 0.000) 2.687 1.261 ( -2.068 0.000 0.000) 2.068 1.261 ( 2.068 0.000 0.000) 2.068 1.329 ( -15.712 0.000 0.000) 15.712 1.329 ( 15.712 0.000 0.000) 15.712 1.446 ( -22.940 0.000 0.000) 22.940 1.446 ( 22.940 0.000 0.000) 22.940 1.449 ( -8.555 0.000 0.000) 8.555 1.449 ( 8.555 0.000 0.000) 8.555 1.567 ( -2.061 0.000 0.000) 2.061 1.567 ( 2.061 0.000 0.000) 2.061 1.814 ( -3.822 0.000 0.000) 3.822 1.814 ( 3.822 0.000 0.000) 3.822 1.863 ( -0.222 0.000 0.000) 0.222 1.863 ( 0.222 0.000 0.000) 0.222 1.974 ( -1.870 0.000 0.000) 1.870 1.974 ( 1.870 0.000 0.000) 1.870 2.034 ( -4.223 0.000 0.000) 4.223 2.034 ( 4.223 0.000 0.000) 4.223 2.177 ( -5.069 0.000 0.000) 5.069 2.177 ( 5.069 0.000 0.000) 5.069 2.254 ( -4.921 0.000 0.000) 4.921 2.254 ( 4.921 0.000 0.000) 4.921 2.335 ( -2.723 0.000 0.000) 2.723 2.335 ( 2.723 0.000 0.000) 2.723 2.447 ( -8.632 0.000 0.000) 8.632 2.447 ( 8.632 0.000 0.000) 8.632 2.518 ( -3.037 0.000 0.000) 3.037 2.518 ( 3.037 0.000 0.000) 3.037 2.636 ( -5.281 0.000 0.000) 5.281 2.636 ( 5.281 0.000 0.000) 5.281 2.820 ( -3.140 0.000 0.000) 3.140 2.820 ( 3.140 0.000 0.000) 3.140 2.953 ( -2.965 0.000 0.000) 2.965 2.953 ( 2.965 0.000 0.000) 2.965 3.056 ( -4.047 0.000 0.000) 4.047 3.056 ( 4.047 0.000 0.000) 4.047 3.301 ( -3.076 0.000 0.000) 3.076 3.301 ( 3.076 0.000 0.000) 3.076 3.364 ( -7.817 0.000 0.000) 7.817 3.364 ( 7.817 0.000 0.000) 7.817 3.413 ( -1.047 0.000 0.000) 1.047 3.413 ( 1.047 0.000 0.000) 1.047 3.466 ( -1.605 0.000 0.000) 1.605 3.466 ( 1.605 0.000 0.000) 1.605 3.563 ( -1.668 0.000 0.000) 1.668 3.563 ( 1.668 0.000 0.000) 1.668 3.611 ( -1.462 0.000 0.000) 1.462 3.611 ( 1.462 0.000 0.000) 1.462 3.671 ( -3.893 0.000 0.000) 3.893 3.671 ( 3.893 0.000 0.000) 3.893 3.728 ( -0.735 0.000 0.000) 0.735 3.728 ( 0.735 0.000 0.000) 0.735 3.740 ( -1.259 0.000 0.000) 1.259 3.740 ( 1.259 0.000 0.000) 1.259 3.796 ( -0.837 0.000 0.000) 0.837 3.796 ( 0.837 0.000 0.000) 0.837 3.917 ( -7.835 0.000 0.000) 7.835 3.917 ( 7.835 0.000 0.000) 7.835 3.995 ( -0.482 0.000 0.000) 0.482 3.995 ( 0.482 0.000 0.000) 0.482 4.018 ( -1.887 0.000 0.000) 1.887 4.018 ( 1.887 0.000 0.000) 1.887 4.068 ( -0.326 0.000 0.000) 0.326 4.068 ( 0.326 0.000 0.000) 0.326 4.107 ( -3.592 0.000 0.000) 3.592 4.107 ( 3.592 0.000 0.000) 3.592 4.220 ( -3.828 0.000 0.000) 3.828 4.220 ( 3.828 0.000 0.000) 3.828 4.226 ( -1.394 0.000 0.000) 1.394 4.226 ( 1.394 0.000 0.000) 1.394 4.306 ( -0.204 0.000 0.000) 0.204 4.306 ( 0.204 0.000 0.000) 0.204 4.378 ( -3.075 0.000 0.000) 3.075 4.378 ( 3.075 0.000 0.000) 3.075 4.398 ( -3.654 0.000 0.000) 3.654 4.398 ( 3.654 0.000 0.000) 3.654 4.417 ( -2.992 0.000 0.000) 2.992 4.417 ( 2.992 0.000 0.000) 2.992 4.572 ( -5.546 0.000 0.000) 5.546 4.572 ( 5.546 0.000 0.000) 5.546 4.624 ( -0.329 0.000 0.000) 0.329 4.624 ( 0.329 0.000 0.000) 0.329 4.733 ( -5.385 0.000 0.000) 5.385 4.733 ( 5.385 0.000 0.000) 5.385 4.801 ( -1.756 0.000 0.000) 1.756 4.801 ( 1.756 0.000 0.000) 1.756 4.811 ( -1.524 0.000 0.000) 1.524 4.811 ( 1.524 0.000 0.000) 1.524 4.904 ( -1.492 0.000 0.000) 1.492 4.904 ( 1.492 0.000 0.000) 1.492 5.056 ( -0.177 0.000 0.000) 0.177 5.056 ( 0.177 0.000 0.000) 0.177 5.059 ( -0.371 0.000 0.000) 0.371 5.059 ( 0.371 0.000 0.000) 0.371 5.200 ( -3.211 0.000 0.000) 3.211 5.200 ( 3.211 0.000 0.000) 3.211 5.271 ( -1.279 0.000 0.000) 1.279 5.271 ( 1.279 0.000 0.000) 1.279 5.387 ( -1.955 0.000 0.000) 1.955 5.387 ( 1.955 0.000 0.000) 1.955 5.481 ( -0.969 0.000 0.000) 0.969 5.481 ( 0.969 0.000 0.000) 0.969 5.632 ( -2.540 0.000 0.000) 2.540 5.632 ( 2.540 0.000 0.000) 2.540 5.729 ( -0.117 0.000 0.000) 0.117 5.729 ( 0.117 0.000 0.000) 0.117 5.853 ( -3.133 0.000 0.000) 3.133 5.853 ( 3.133 0.000 0.000) 3.133 6.059 ( -1.275 0.000 0.000) 1.275 6.059 ( 1.275 0.000 0.000) 1.275 6.615 ( -0.041 0.000 0.000) 0.041 6.615 ( 0.041 0.000 0.000) 0.041 7.786 ( -2.043 0.000 0.000) 2.043 7.786 ( 2.043 0.000 0.000) 2.043 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 20.223 0.000) 20.223 0.435 ( 0.000 21.101 0.000) 21.101 0.691 ( 0.000 11.911 0.000) 11.911 0.735 ( 0.000 -7.579 0.000) 7.579 0.885 ( 0.000 6.660 0.000) 6.660 0.928 ( 0.000 1.068 0.000) 1.068 1.027 ( 0.000 -11.317 0.000) 11.317 1.371 ( 0.000 4.646 0.000) 4.646 1.407 ( 0.000 5.648 0.000) 5.648 1.507 ( 0.000 -4.073 0.000) 4.073 1.508 ( 0.000 -14.211 0.000) 14.211 1.516 ( 0.000 7.767 0.000) 7.767 1.570 ( 0.000 7.731 0.000) 7.731 1.621 ( 0.000 1.268 0.000) 1.268 1.628 ( 0.000 -13.317 0.000) 13.317 1.635 ( 0.000 1.899 0.000) 1.899 1.637 ( 0.000 0.887 0.000) 0.887 1.715 ( 0.000 -0.126 0.000) 0.126 1.789 ( 0.000 -10.513 0.000) 10.513 1.813 ( 0.000 -0.265 0.000) 0.265 1.824 ( 0.000 -1.658 0.000) 1.658 1.867 ( 0.000 -12.653 0.000) 12.653 2.000 ( 0.000 6.830 0.000) 6.830 2.085 ( 0.000 -1.162 0.000) 1.162 2.099 ( 0.000 2.921 0.000) 2.921 2.190 ( 0.000 8.198 0.000) 8.198 2.194 ( 0.000 -6.190 0.000) 6.190 2.342 ( 0.000 1.405 0.000) 1.405 2.366 ( 0.000 -0.788 0.000) 0.788 2.367 ( 0.000 -10.551 0.000) 10.551 2.401 ( 0.000 6.441 0.000) 6.441 2.430 ( 0.000 4.496 0.000) 4.496 2.552 ( 0.000 -5.394 0.000) 5.394 2.572 ( 0.000 -9.158 0.000) 9.158 2.646 ( 0.000 13.526 0.000) 13.526 2.720 ( 0.000 2.684 0.000) 2.684 2.786 ( 0.000 -3.568 0.000) 3.568 2.929 ( 0.000 -11.680 0.000) 11.680 2.985 ( 0.000 14.409 0.000) 14.409 3.076 ( 0.000 9.663 0.000) 9.663 3.088 ( 0.000 -1.385 0.000) 1.385 3.130 ( 0.000 -3.229 0.000) 3.229 3.195 ( 0.000 11.443 0.000) 11.443 3.229 ( 0.000 -8.721 0.000) 8.721 3.250 ( 0.000 -6.541 0.000) 6.541 3.350 ( 0.000 -6.399 0.000) 6.399 3.472 ( 0.000 1.411 0.000) 1.411 3.492 ( 0.000 -0.991 0.000) 0.991 3.496 ( 0.000 4.007 0.000) 4.007 3.524 ( 0.000 -0.543 0.000) 0.543 3.535 ( 0.000 -1.265 0.000) 1.265 3.562 ( 0.000 3.216 0.000) 3.216 3.607 ( 0.000 2.711 0.000) 2.711 3.639 ( 0.000 -6.873 0.000) 6.873 3.643 ( 0.000 4.121 0.000) 4.121 3.663 ( 0.000 3.567 0.000) 3.567 3.724 ( 0.000 -2.721 0.000) 2.721 3.727 ( 0.000 1.055 0.000) 1.055 3.739 ( 0.000 0.932 0.000) 0.932 3.743 ( 0.000 5.749 0.000) 5.749 3.766 ( 0.000 5.513 0.000) 5.513 3.767 ( 0.000 -2.028 0.000) 2.028 3.838 ( 0.000 -1.956 0.000) 1.956 3.864 ( 0.000 -1.757 0.000) 1.757 3.964 ( 0.000 0.348 0.000) 0.348 3.966 ( 0.000 -0.404 0.000) 0.404 4.009 ( 0.000 -4.894 0.000) 4.894 4.016 ( 0.000 -3.689 0.000) 3.689 4.032 ( 0.000 1.082 0.000) 1.082 4.069 ( 0.000 -1.939 0.000) 1.939 4.083 ( 0.000 0.399 0.000) 0.399 4.142 ( 0.000 -1.131 0.000) 1.131 4.142 ( 0.000 6.687 0.000) 6.687 4.210 ( 0.000 3.094 0.000) 3.094 4.221 ( 0.000 0.713 0.000) 0.713 4.247 ( 0.000 -0.740 0.000) 0.740 4.311 ( 0.000 3.693 0.000) 3.693 4.324 ( 0.000 1.244 0.000) 1.244 4.334 ( 0.000 0.290 0.000) 0.290 4.364 ( 0.000 -4.509 0.000) 4.509 4.391 ( 0.000 -1.841 0.000) 1.841 4.405 ( 0.000 -2.621 0.000) 2.621 4.460 ( 0.000 0.816 0.000) 0.816 4.479 ( 0.000 -0.993 0.000) 0.993 4.527 ( 0.000 2.553 0.000) 2.553 4.545 ( 0.000 3.115 0.000) 3.115 4.598 ( 0.000 -3.665 0.000) 3.665 4.654 ( 0.000 -5.892 0.000) 5.892 4.710 ( 0.000 5.943 0.000) 5.943 4.750 ( 0.000 -0.173 0.000) 0.173 4.756 ( 0.000 -0.758 0.000) 0.758 4.842 ( 0.000 0.266 0.000) 0.266 4.843 ( 0.000 0.221 0.000) 0.221 4.857 ( 0.000 -3.243 0.000) 3.243 4.873 ( 0.000 -3.499 0.000) 3.499 4.928 ( 0.000 -4.622 0.000) 4.622 5.055 ( 0.000 0.393 0.000) 0.393 5.064 ( 0.000 -0.402 0.000) 0.402 5.083 ( 0.000 4.070 0.000) 4.070 5.127 ( 0.000 3.230 0.000) 3.230 5.148 ( 0.000 1.122 0.000) 1.122 5.154 ( 0.000 -2.358 0.000) 2.358 5.307 ( 0.000 -0.971 0.000) 0.971 5.324 ( 0.000 2.584 0.000) 2.584 5.358 ( 0.000 3.630 0.000) 3.630 5.375 ( 0.000 2.698 0.000) 2.698 5.403 ( 0.000 -3.485 0.000) 3.485 5.465 ( 0.000 -7.482 0.000) 7.482 5.547 ( 0.000 2.908 0.000) 2.908 5.559 ( 0.000 0.798 0.000) 0.798 5.746 ( 0.000 4.047 0.000) 4.047 5.770 ( 0.000 1.633 0.000) 1.633 5.804 ( 0.000 -0.974 0.000) 0.974 5.849 ( 0.000 -5.152 0.000) 5.152 6.154 ( 0.000 5.018 0.000) 5.018 6.245 ( 0.000 -3.996 0.000) 3.996 6.603 ( 0.000 0.358 0.000) 0.358 6.605 ( 0.000 0.161 0.000) 0.161 7.815 ( 0.000 0.207 0.000) 0.207 7.818 ( 0.000 -0.105 0.000) 0.105 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 15.169 14.268 0.000) 20.825 0.580 ( 13.583 13.992 0.000) 19.501 0.774 ( 3.469 -4.164 0.000) 5.419 0.835 ( 11.830 -9.922 0.000) 15.440 0.916 ( -1.082 2.076 0.000) 2.341 1.041 ( -0.171 -10.270 0.000) 10.271 1.066 ( 19.968 20.796 0.000) 28.831 1.165 ( -14.312 11.516 0.000) 18.370 1.278 ( -8.703 4.464 0.000) 9.781 1.356 ( -15.143 -7.349 0.000) 16.832 1.429 ( -8.338 -9.387 0.000) 12.555 1.541 ( -0.749 14.372 0.000) 14.391 1.608 ( 0.732 -2.108 0.000) 2.231 1.623 ( 1.103 3.890 0.000) 4.044 1.642 ( 4.111 -8.904 0.000) 9.807 1.654 ( -0.034 0.497 0.000) 0.498 1.703 ( 7.736 -13.196 0.000) 15.297 1.756 ( 3.648 -0.204 0.000) 3.654 1.854 ( 3.824 1.210 0.000) 4.011 1.874 ( 3.026 -0.037 0.000) 3.026 1.887 ( 2.592 -8.319 0.000) 8.714 1.954 ( 8.058 -9.617 0.000) 12.547 2.015 ( 1.806 5.700 0.000) 5.980 2.074 ( -0.793 -0.445 0.000) 0.910 2.123 ( 2.265 1.948 0.000) 2.987 2.126 ( -19.175 5.211 0.000) 19.870 2.174 ( -0.976 3.168 0.000) 3.315 2.209 ( 1.135 -5.615 0.000) 5.728 2.308 ( -2.873 1.892 0.000) 3.440 2.332 ( -7.142 -0.269 0.000) 7.147 2.350 ( -1.987 -1.983 0.000) 2.807 2.418 ( -6.679 -8.619 0.000) 10.904 2.502 ( 1.892 -4.300 0.000) 4.698 2.552 ( -1.559 -7.386 0.000) 7.549 2.624 ( -3.224 10.437 0.000) 10.924 2.754 ( -2.643 -3.351 0.000) 4.268 2.805 ( 1.118 5.664 0.000) 5.773 2.894 ( 3.002 -2.821 0.000) 4.119 2.994 ( -4.717 2.304 0.000) 5.249 3.028 ( -1.777 5.132 0.000) 5.431 3.085 ( 2.401 5.863 0.000) 6.336 3.164 ( 1.468 -0.621 0.000) 1.594 3.212 ( 1.191 -0.395 0.000) 1.255 3.246 ( 1.438 -4.545 0.000) 4.767 3.283 ( 3.609 1.562 0.000) 3.932 3.383 ( 3.611 -1.744 0.000) 4.010 3.477 ( -1.601 1.077 0.000) 1.929 3.490 ( -0.268 -1.349 0.000) 1.375 3.516 ( -1.039 4.194 0.000) 4.321 3.536 ( 1.341 0.050 0.000) 1.342 3.552 ( 1.430 -1.493 0.000) 2.067 3.558 ( 0.917 4.179 0.000) 4.279 3.602 ( -1.640 -0.743 0.000) 1.801 3.614 ( -2.129 1.898 0.000) 2.852 3.658 ( -0.216 3.121 0.000) 3.129 3.683 ( 4.498 -1.725 0.000) 4.817 3.709 ( 2.383 -0.116 0.000) 2.386 3.711 ( -1.588 -1.939 0.000) 2.506 3.739 ( 0.039 0.808 0.000) 0.809 3.752 ( -0.783 0.883 0.000) 1.180 3.782 ( 1.081 1.781 0.000) 2.083 3.799 ( 3.498 6.442 0.000) 7.331 3.842 ( -2.063 -0.414 0.000) 2.104 3.891 ( 5.262 -2.392 0.000) 5.780 3.966 ( 0.174 -1.617 0.000) 1.626 3.994 ( 1.737 -0.491 0.000) 1.805 3.995 ( -1.391 -3.040 0.000) 3.343 4.001 ( -1.356 -3.168 0.000) 3.446 4.051 ( 1.118 0.163 0.000) 1.130 4.070 ( 0.010 -1.054 0.000) 1.054 4.073 ( 1.216 1.120 0.000) 1.653 4.159 ( 0.903 -4.130 0.000) 4.227 4.165 ( 1.227 3.676 0.000) 3.875 4.229 ( 1.647 2.431 0.000) 2.937 4.238 ( 0.386 -0.483 0.000) 0.618 4.253 ( 0.381 0.067 0.000) 0.387 4.286 ( -4.770 0.272 0.000) 4.778 4.291 ( -2.308 0.672 0.000) 2.404 4.339 ( 1.734 0.882 0.000) 1.946 4.348 ( 1.652 0.055 0.000) 1.653 4.381 ( 0.077 -0.846 0.000) 0.850 4.418 ( 0.824 -3.399 0.000) 3.497 4.436 ( -2.425 0.703 0.000) 2.525 4.452 ( -2.763 -0.797 0.000) 2.876 4.526 ( -0.771 2.306 0.000) 2.431 4.569 ( 0.462 -2.425 0.000) 2.468 4.596 ( 0.622 -0.797 0.000) 1.011 4.638 ( 0.531 -3.815 0.000) 3.851 4.763 ( 1.161 -0.334 0.000) 1.208 4.766 ( -0.551 2.900 0.000) 2.952 4.768 ( 1.054 -0.891 0.000) 1.380 4.802 ( 1.258 -1.203 0.000) 1.741 4.836 ( -0.609 0.487 0.000) 0.780 4.838 ( -0.565 0.275 0.000) 0.628 4.862 ( -1.420 1.053 0.000) 1.768 4.919 ( -2.770 -1.831 0.000) 3.320 5.027 ( -2.885 0.691 0.000) 2.967 5.056 ( 0.113 0.268 0.000) 0.291 5.062 ( -0.149 -0.295 0.000) 0.330 5.070 ( -4.062 -2.248 0.000) 4.642 5.193 ( 2.503 1.537 0.000) 2.937 5.211 ( 1.109 -2.850 0.000) 3.059 5.266 ( -0.686 2.788 0.000) 2.871 5.306 ( -2.006 0.049 0.000) 2.007 5.372 ( 0.253 0.757 0.000) 0.798 5.389 ( 1.255 1.518 0.000) 1.969 5.433 ( 3.694 -2.757 0.000) 4.610 5.467 ( 0.845 -4.095 0.000) 4.182 5.576 ( 3.032 3.614 0.000) 4.717 5.632 ( 3.584 -0.851 0.000) 3.683 5.703 ( -1.671 2.530 0.000) 3.032 5.771 ( -2.140 -2.526 0.000) 3.311 5.822 ( 2.768 2.407 0.000) 3.668 5.866 ( 0.947 -2.859 0.000) 3.012 6.128 ( -2.477 3.397 0.000) 4.204 6.160 ( -6.268 1.595 0.000) 6.467 6.609 ( 0.570 0.267 0.000) 0.630 6.612 ( 0.561 0.064 0.000) 0.564 7.790 ( -0.902 1.721 0.000) 1.943 7.813 ( -1.196 -0.873 0.000) 1.481 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -5.006 1.550 0.000) 5.241 0.798 ( 5.006 1.550 0.000) 5.241 0.857 ( -16.909 12.406 0.000) 20.972 0.857 ( 16.909 12.406 0.000) 20.972 0.932 ( -6.789 5.171 0.000) 8.535 0.932 ( 6.789 5.171 0.000) 8.535 1.079 ( -15.022 -10.691 0.000) 18.438 1.079 ( 15.022 -10.691 0.000) 18.438 1.275 ( -7.148 -9.982 0.000) 12.277 1.275 ( 7.148 -9.982 0.000) 12.277 1.527 ( -14.540 12.767 0.000) 19.349 1.527 ( 14.540 12.767 0.000) 19.349 1.571 ( -8.655 10.938 0.000) 13.948 1.571 ( 8.655 10.938 0.000) 13.948 1.643 ( -1.019 2.417 0.000) 2.623 1.643 ( 1.019 2.417 0.000) 2.623 1.763 ( -2.202 -6.631 0.000) 6.987 1.763 ( 2.202 -6.631 0.000) 6.987 1.896 ( -0.633 2.059 0.000) 2.154 1.896 ( 0.633 2.059 0.000) 2.154 1.906 ( -5.963 -8.833 0.000) 10.658 1.906 ( 5.963 -8.833 0.000) 10.658 2.053 ( -1.761 1.235 0.000) 2.151 2.053 ( 1.761 1.235 0.000) 2.151 2.128 ( -6.905 -10.374 0.000) 12.462 2.128 ( 6.905 -10.374 0.000) 12.462 2.182 ( -3.982 0.824 0.000) 4.066 2.182 ( 3.982 0.824 0.000) 4.066 2.274 ( -6.804 -3.433 0.000) 7.621 2.274 ( 6.804 -3.433 0.000) 7.621 2.303 ( -2.537 -2.530 0.000) 3.583 2.303 ( 2.537 -2.530 0.000) 3.583 2.556 ( -2.537 1.755 0.000) 3.085 2.556 ( 2.537 1.755 0.000) 3.085 2.618 ( -8.329 -3.441 0.000) 9.012 2.618 ( 8.329 -3.441 0.000) 9.012 2.886 ( -5.779 6.203 0.000) 8.478 2.886 ( 5.779 6.203 0.000) 8.478 2.975 ( -4.170 -0.514 0.000) 4.202 2.975 ( 4.170 -0.514 0.000) 4.202 3.148 ( -2.934 2.989 0.000) 4.189 3.148 ( 2.934 2.989 0.000) 4.189 3.240 ( -1.810 -2.807 0.000) 3.340 3.240 ( 1.810 -2.807 0.000) 3.340 3.377 ( -5.780 4.385 0.000) 7.255 3.377 ( 5.780 4.385 0.000) 7.255 3.466 ( -2.688 0.263 0.000) 2.701 3.466 ( 2.688 0.263 0.000) 2.701 3.533 ( -3.267 1.332 0.000) 3.528 3.533 ( 3.267 1.332 0.000) 3.528 3.561 ( -0.845 -0.096 0.000) 0.851 3.561 ( 0.845 -0.096 0.000) 0.851 3.589 ( -1.753 2.044 0.000) 2.693 3.589 ( 1.753 2.044 0.000) 2.693 3.673 ( -2.039 0.057 0.000) 2.040 3.673 ( 2.039 0.057 0.000) 2.040 3.736 ( -0.642 0.378 0.000) 0.746 3.736 ( 0.642 0.378 0.000) 0.746 3.742 ( -0.352 0.969 0.000) 1.031 3.742 ( 0.352 0.969 0.000) 1.031 3.806 ( -1.707 0.820 0.000) 1.894 3.806 ( 1.707 0.820 0.000) 1.894 3.913 ( -7.564 -0.540 0.000) 7.583 3.913 ( 7.564 -0.540 0.000) 7.583 3.975 ( -0.828 -2.781 0.000) 2.902 3.975 ( 0.828 -2.781 0.000) 2.902 3.978 ( -3.412 -0.317 0.000) 3.427 3.978 ( 3.412 -0.317 0.000) 3.427 4.065 ( -0.529 -0.163 0.000) 0.554 4.065 ( 0.529 -0.163 0.000) 0.554 4.149 ( -4.508 1.714 0.000) 4.822 4.149 ( 4.508 1.714 0.000) 4.822 4.186 ( -3.418 -3.135 0.000) 4.638 4.186 ( 3.418 -3.135 0.000) 4.638 4.252 ( -0.665 1.385 0.000) 1.536 4.252 ( 0.665 1.385 0.000) 1.536 4.253 ( -2.103 -3.068 0.000) 3.720 4.253 ( 2.103 -3.068 0.000) 3.720 4.384 ( -2.638 0.401 0.000) 2.669 4.384 ( 2.638 0.401 0.000) 2.669 4.395 ( -2.864 -0.235 0.000) 2.873 4.395 ( 2.864 -0.235 0.000) 2.873 4.424 ( -1.936 0.696 0.000) 2.057 4.424 ( 1.936 0.696 0.000) 2.057 4.519 ( -2.531 -2.777 0.000) 3.758 4.519 ( 2.531 -2.777 0.000) 3.758 4.642 ( -3.028 0.858 0.000) 3.147 4.642 ( 3.028 0.858 0.000) 3.147 4.779 ( -0.237 -0.886 0.000) 0.917 4.779 ( 0.237 -0.886 0.000) 0.917 4.781 ( -5.668 3.875 0.000) 6.866 4.781 ( 5.668 3.875 0.000) 6.866 4.829 ( -0.127 0.648 0.000) 0.660 4.829 ( 0.127 0.648 0.000) 0.660 4.873 ( -3.016 -3.064 0.000) 4.299 4.873 ( 3.016 -3.064 0.000) 4.299 5.005 ( -1.747 -2.586 0.000) 3.121 5.005 ( 1.747 -2.586 0.000) 3.121 5.059 ( -0.186 -0.022 0.000) 0.188 5.059 ( 0.186 -0.022 0.000) 0.188 5.217 ( -1.032 1.144 0.000) 1.541 5.217 ( 1.032 1.144 0.000) 1.541 5.278 ( -1.358 -0.665 0.000) 1.512 5.278 ( 1.358 -0.665 0.000) 1.512 5.389 ( -1.144 2.171 0.000) 2.455 5.389 ( 1.144 2.171 0.000) 2.455 5.476 ( -0.584 -3.433 0.000) 3.482 5.476 ( 0.584 -3.433 0.000) 3.482 5.626 ( -2.359 3.593 0.000) 4.299 5.626 ( 2.359 3.593 0.000) 4.299 5.728 ( -2.593 -2.396 0.000) 3.530 5.728 ( 2.593 -2.396 0.000) 3.530 5.863 ( -1.476 0.912 0.000) 1.736 5.863 ( 1.476 0.912 0.000) 1.736 6.098 ( -0.355 2.003 0.000) 2.034 6.098 ( 0.355 2.003 0.000) 2.034 6.617 ( -0.128 0.085 0.000) 0.153 6.617 ( 0.128 0.085 0.000) 0.153 7.791 ( -0.909 0.291 0.000) 0.955 7.791 ( 0.909 0.291 0.000) 0.955 ======================= Grid point 15 (7/42) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 0.000 22.264) 22.264 0.470 ( 0.000 0.000 22.687) 22.687 0.822 ( 0.000 0.000 39.259) 39.259 0.999 ( 0.000 0.000 15.477) 15.477 1.190 ( 0.000 0.000 5.841) 5.841 1.211 ( 0.000 0.000 2.715) 2.715 1.266 ( 0.000 0.000 5.506) 5.506 1.312 ( 0.000 0.000 10.801) 10.801 1.380 ( 0.000 0.000 7.466) 7.466 1.416 ( 0.000 0.000 9.182) 9.182 1.552 ( 0.000 0.000 3.064) 3.064 1.570 ( 0.000 0.000 0.890) 0.890 1.599 ( 0.000 0.000 1.736) 1.736 1.635 ( 0.000 0.000 3.942) 3.942 1.647 ( 0.000 0.000 4.658) 4.658 1.760 ( 0.000 0.000 9.854) 9.854 1.799 ( 0.000 0.000 7.594) 7.594 1.841 ( 0.000 0.000 1.383) 1.383 1.874 ( 0.000 0.000 5.400) 5.400 1.959 ( 0.000 0.000 3.619) 3.619 1.992 ( 0.000 0.000 4.902) 4.902 2.039 ( 0.000 0.000 -1.472) 1.472 2.060 ( 0.000 0.000 6.239) 6.239 2.098 ( 0.000 0.000 6.668) 6.668 2.171 ( 0.000 0.000 6.301) 6.301 2.268 ( 0.000 0.000 9.994) 9.994 2.287 ( 0.000 0.000 -1.144) 1.144 2.299 ( 0.000 0.000 4.343) 4.343 2.356 ( 0.000 0.000 4.662) 4.662 2.435 ( 0.000 0.000 6.189) 6.189 2.450 ( 0.000 0.000 8.273) 8.273 2.515 ( 0.000 0.000 10.580) 10.580 2.581 ( 0.000 0.000 -0.197) 0.197 2.598 ( 0.000 0.000 3.425) 3.425 2.712 ( 0.000 0.000 5.796) 5.796 2.766 ( 0.000 0.000 -2.391) 2.391 2.850 ( 0.000 0.000 3.597) 3.597 2.887 ( 0.000 0.000 0.974) 0.974 2.920 ( 0.000 0.000 1.586) 1.586 2.952 ( 0.000 0.000 -1.558) 1.558 3.036 ( 0.000 0.000 -2.639) 2.639 3.142 ( 0.000 0.000 1.648) 1.648 3.165 ( 0.000 0.000 -4.378) 4.378 3.221 ( 0.000 0.000 3.850) 3.850 3.297 ( 0.000 0.000 -5.395) 5.395 3.307 ( 0.000 0.000 -7.500) 7.500 3.323 ( 0.000 0.000 -4.024) 4.024 3.375 ( 0.000 0.000 -3.468) 3.468 3.428 ( 0.000 0.000 -4.511) 4.511 3.519 ( 0.000 0.000 -2.664) 2.664 3.530 ( 0.000 0.000 0.076) 0.076 3.542 ( 0.000 0.000 -1.079) 1.079 3.585 ( 0.000 0.000 -1.060) 1.060 3.594 ( 0.000 0.000 -5.259) 5.259 3.598 ( 0.000 0.000 -2.289) 2.289 3.689 ( 0.000 0.000 5.460) 5.460 3.689 ( 0.000 0.000 2.807) 2.807 3.694 ( 0.000 0.000 2.128) 2.128 3.833 ( 0.000 0.000 2.760) 2.760 3.852 ( 0.000 0.000 7.481) 7.481 3.860 ( 0.000 0.000 -0.042) 0.042 3.886 ( 0.000 0.000 9.455) 9.455 3.897 ( 0.000 0.000 -0.120) 0.120 3.925 ( 0.000 0.000 2.743) 2.743 3.950 ( 0.000 0.000 4.749) 4.749 3.978 ( 0.000 0.000 3.556) 3.556 4.003 ( 0.000 0.000 -1.265) 1.265 4.030 ( 0.000 0.000 1.660) 1.660 4.036 ( 0.000 0.000 -0.444) 0.444 4.063 ( 0.000 0.000 -2.979) 2.979 4.100 ( 0.000 0.000 2.703) 2.703 4.164 ( 0.000 0.000 4.742) 4.742 4.176 ( 0.000 0.000 0.545) 0.545 4.190 ( 0.000 0.000 -2.718) 2.718 4.201 ( 0.000 0.000 3.836) 3.836 4.221 ( 0.000 0.000 4.432) 4.432 4.292 ( 0.000 0.000 -8.752) 8.752 4.350 ( 0.000 0.000 -0.040) 0.040 4.402 ( 0.000 0.000 -1.126) 1.126 4.429 ( 0.000 0.000 -1.112) 1.112 4.447 ( 0.000 0.000 2.810) 2.810 4.457 ( 0.000 0.000 7.025) 7.025 4.482 ( 0.000 0.000 3.489) 3.489 4.495 ( 0.000 0.000 7.610) 7.610 4.496 ( 0.000 0.000 -0.315) 0.315 4.532 ( 0.000 0.000 1.673) 1.673 4.606 ( 0.000 0.000 -1.512) 1.512 4.660 ( 0.000 0.000 1.080) 1.080 4.671 ( 0.000 0.000 -1.572) 1.572 4.767 ( 0.000 0.000 4.570) 4.570 4.836 ( 0.000 0.000 -0.747) 0.747 4.855 ( 0.000 0.000 4.620) 4.620 4.889 ( 0.000 0.000 4.042) 4.042 4.906 ( 0.000 0.000 -2.199) 2.199 4.947 ( 0.000 0.000 4.855) 4.855 4.969 ( 0.000 0.000 -2.250) 2.250 5.082 ( 0.000 0.000 -0.383) 0.383 5.089 ( 0.000 0.000 1.020) 1.020 5.093 ( 0.000 0.000 -1.556) 1.556 5.096 ( 0.000 0.000 2.873) 2.873 5.152 ( 0.000 0.000 -2.743) 2.743 5.242 ( 0.000 0.000 0.336) 0.336 5.261 ( 0.000 0.000 -1.054) 1.054 5.321 ( 0.000 0.000 -3.973) 3.973 5.328 ( 0.000 0.000 -2.387) 2.387 5.340 ( 0.000 0.000 -0.723) 0.723 5.480 ( 0.000 0.000 -2.674) 2.674 5.484 ( 0.000 0.000 2.170) 2.170 5.571 ( 0.000 0.000 -2.188) 2.188 5.617 ( 0.000 0.000 -3.577) 3.577 5.683 ( 0.000 0.000 -4.851) 4.851 5.738 ( 0.000 0.000 -1.490) 1.490 5.836 ( 0.000 0.000 -7.664) 7.664 5.878 ( 0.000 0.000 -5.413) 5.413 6.006 ( 0.000 0.000 -7.330) 7.330 6.076 ( 0.000 0.000 -0.923) 0.923 6.586 ( 0.000 0.000 -0.988) 0.988 6.595 ( 0.000 0.000 -0.632) 0.632 7.743 ( 0.000 0.000 -0.364) 0.364 7.795 ( 0.000 0.000 -1.471) 1.471 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 11.361 0.000 17.293) 20.691 0.592 ( 13.503 0.000 16.391) 21.236 1.004 ( -0.049 0.000 14.653) 14.653 1.034 ( 2.376 0.000 15.812) 15.989 1.130 ( 8.038 0.000 19.069) 20.694 1.149 ( -3.974 0.000 13.124) 13.712 1.222 ( -12.434 0.000 8.360) 14.983 1.271 ( -0.243 0.000 5.806) 5.811 1.291 ( 1.229 0.000 8.316) 8.406 1.405 ( 3.745 0.000 6.630) 7.615 1.507 ( -7.132 0.000 3.609) 7.994 1.538 ( -6.875 0.000 2.165) 7.208 1.587 ( 0.992 0.000 2.899) 3.064 1.673 ( -4.940 0.000 8.083) 9.473 1.698 ( 9.273 0.000 2.874) 9.709 1.717 ( -2.585 0.000 8.707) 9.083 1.779 ( -0.285 0.000 4.410) 4.419 1.884 ( 2.678 0.000 2.190) 3.459 1.894 ( 3.172 0.000 5.388) 6.252 1.976 ( 0.831 0.000 4.548) 4.623 2.021 ( -1.116 0.000 6.253) 6.352 2.032 ( -0.928 0.000 1.082) 1.426 2.106 ( 4.626 0.000 3.311) 5.688 2.138 ( -2.256 0.000 6.273) 6.666 2.182 ( 2.864 0.000 5.707) 6.386 2.208 ( -9.410 0.000 7.502) 12.035 2.299 ( -1.840 0.000 3.813) 4.234 2.304 ( -0.246 0.000 7.232) 7.236 2.356 ( -0.753 0.000 6.605) 6.648 2.377 ( 3.582 0.000 3.020) 4.685 2.419 ( -0.239 0.000 5.849) 5.854 2.471 ( 2.292 0.000 6.554) 6.943 2.569 ( -1.421 0.000 0.242) 1.441 2.581 ( -1.575 0.000 4.246) 4.529 2.693 ( -6.036 0.000 0.970) 6.114 2.779 ( -6.563 0.000 -0.088) 6.563 2.814 ( -2.705 0.000 0.639) 2.780 2.842 ( 2.759 0.000 1.897) 3.348 2.925 ( -1.364 0.000 0.943) 1.658 2.938 ( 3.408 0.000 1.302) 3.648 3.064 ( -2.940 0.000 -0.155) 2.944 3.156 ( -0.820 0.000 1.939) 2.105 3.159 ( 5.573 0.000 -2.966) 6.313 3.240 ( 1.241 0.000 -1.787) 2.175 3.269 ( -1.871 0.000 -5.218) 5.543 3.336 ( 1.327 0.000 -8.377) 8.481 3.371 ( -3.673 0.000 -3.771) 5.264 3.374 ( 2.993 0.000 -3.454) 4.570 3.414 ( 2.112 0.000 -1.436) 2.553 3.500 ( -2.979 0.000 -0.577) 3.035 3.524 ( -0.119 0.000 -3.870) 3.872 3.545 ( -1.419 0.000 -1.386) 1.983 3.609 ( 2.976 0.000 -3.576) 4.652 3.615 ( 2.675 0.000 -1.947) 3.308 3.647 ( 3.792 0.000 -2.765) 4.693 3.664 ( -1.060 0.000 5.291) 5.396 3.715 ( 1.058 0.000 5.341) 5.445 3.721 ( 2.475 0.000 3.904) 4.623 3.817 ( -0.705 0.000 2.937) 3.020 3.845 ( 0.755 0.000 1.763) 1.918 3.868 ( -0.305 0.000 7.499) 7.505 3.904 ( 0.120 0.000 1.327) 1.333 3.910 ( 1.849 0.000 3.044) 3.562 3.945 ( 1.847 0.000 3.144) 3.647 3.946 ( 0.867 0.000 3.816) 3.913 3.977 ( -0.216 0.000 1.194) 1.214 4.003 ( -2.082 0.000 3.101) 3.735 4.006 ( -2.174 0.000 -2.391) 3.231 4.042 ( 1.965 0.000 -1.269) 2.339 4.081 ( 3.134 0.000 -0.014) 3.134 4.110 ( 0.761 0.000 2.891) 2.990 4.137 ( -1.933 0.000 2.850) 3.444 4.188 ( 0.642 0.000 -0.178) 0.666 4.202 ( 1.264 0.000 -2.846) 3.114 4.214 ( -0.921 0.000 2.349) 2.523 4.234 ( -2.940 0.000 -2.206) 3.676 4.265 ( 3.929 0.000 1.528) 4.216 4.343 ( -0.173 0.000 -0.879) 0.896 4.397 ( -1.710 0.000 2.239) 2.818 4.416 ( -0.016 0.000 4.010) 4.010 4.421 ( -1.057 0.000 0.126) 1.065 4.461 ( -1.487 0.000 1.771) 2.312 4.490 ( 1.570 0.000 8.233) 8.381 4.514 ( 2.352 0.000 -0.296) 2.371 4.540 ( -0.305 0.000 2.791) 2.807 4.597 ( 6.399 0.000 2.222) 6.774 4.612 ( 1.615 0.000 -0.685) 1.754 4.633 ( -2.574 0.000 1.173) 2.829 4.675 ( 0.545 0.000 -0.604) 0.814 4.775 ( 0.976 0.000 2.627) 2.803 4.808 ( -7.547 0.000 0.450) 7.560 4.838 ( 0.036 0.000 -0.659) 0.660 4.880 ( 0.910 0.000 2.246) 2.423 4.886 ( -0.238 0.000 4.349) 4.355 4.929 ( -1.840 0.000 3.649) 4.087 4.948 ( -2.788 0.000 -0.955) 2.947 5.027 ( -2.549 0.000 2.608) 3.647 5.030 ( -3.229 0.000 -0.874) 3.345 5.133 ( 1.963 0.000 1.401) 2.412 5.140 ( 1.639 0.000 -0.692) 1.779 5.153 ( 1.525 0.000 0.718) 1.685 5.240 ( -1.971 0.000 -0.783) 2.121 5.248 ( -0.094 0.000 -0.806) 0.811 5.280 ( -2.587 0.000 -2.697) 3.737 5.335 ( 0.151 0.000 -1.076) 1.086 5.355 ( 0.746 0.000 -4.096) 4.164 5.490 ( 0.440 0.000 2.460) 2.499 5.503 ( 0.932 0.000 -2.226) 2.413 5.564 ( 0.737 0.000 -0.957) 1.208 5.616 ( -0.020 0.000 -3.476) 3.476 5.686 ( 0.408 0.000 -4.166) 4.186 5.755 ( 0.341 0.000 -1.817) 1.849 5.780 ( -2.969 0.000 -1.970) 3.564 5.849 ( -2.570 0.000 -5.192) 5.793 6.006 ( -0.260 0.000 -6.710) 6.715 6.011 ( -2.937 0.000 -2.016) 3.562 6.593 ( 0.655 0.000 -1.127) 1.304 6.599 ( 0.362 0.000 -0.837) 0.912 7.751 ( 0.875 0.000 -0.526) 1.021 7.795 ( -0.651 0.000 -1.862) 1.972 ======================= Grid point 17 (9/42) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -14.294 0.000 10.954) 18.009 0.816 ( 14.294 0.000 10.954) 18.009 0.877 ( -15.528 0.000 9.842) 18.384 0.877 ( 15.528 0.000 9.842) 18.384 1.089 ( -0.908 0.000 15.889) 15.915 1.089 ( 0.908 0.000 15.889) 15.915 1.310 ( -1.883 0.000 4.732) 5.093 1.310 ( 1.883 0.000 4.732) 5.093 1.387 ( -6.274 0.000 4.849) 7.930 1.387 ( 6.274 0.000 4.849) 7.930 1.534 ( -8.217 0.000 7.079) 10.846 1.534 ( 8.217 0.000 7.079) 10.846 1.600 ( -13.766 0.000 11.740) 18.092 1.600 ( 13.766 0.000 11.740) 18.092 1.676 ( -6.274 0.000 11.025) 12.685 1.676 ( 6.274 0.000 11.025) 12.685 1.816 ( -2.898 0.000 1.845) 3.436 1.816 ( 2.898 0.000 1.845) 3.436 1.943 ( -4.405 0.000 0.863) 4.488 1.943 ( 4.405 0.000 0.863) 4.488 2.001 ( -0.309 0.000 10.232) 10.236 2.001 ( 0.309 0.000 10.232) 10.236 2.091 ( -4.856 0.000 4.780) 6.814 2.091 ( 4.856 0.000 4.780) 6.814 2.238 ( -3.526 0.000 5.637) 6.648 2.238 ( 3.526 0.000 5.637) 6.648 2.272 ( -3.831 0.000 1.796) 4.231 2.272 ( 3.831 0.000 1.796) 4.231 2.396 ( -2.614 0.000 5.591) 6.172 2.396 ( 2.614 0.000 5.591) 6.172 2.493 ( -7.083 0.000 0.694) 7.117 2.493 ( 7.083 0.000 0.694) 7.117 2.561 ( -4.243 0.000 5.655) 7.070 2.561 ( 4.243 0.000 5.655) 7.070 2.627 ( -2.438 0.000 0.010) 2.438 2.627 ( 2.438 0.000 0.010) 2.438 2.819 ( -3.960 0.000 1.155) 4.125 2.819 ( 3.960 0.000 1.155) 4.125 2.963 ( -1.914 0.000 1.198) 2.258 2.963 ( 1.914 0.000 1.198) 2.258 3.075 ( -4.919 0.000 2.042) 5.326 3.075 ( 4.919 0.000 2.042) 5.326 3.239 ( -2.257 0.000 -4.489) 5.025 3.239 ( 2.257 0.000 -4.489) 5.025 3.298 ( -4.766 0.000 -5.925) 7.604 3.298 ( 4.766 0.000 -5.925) 7.604 3.375 ( -1.888 0.000 -2.785) 3.365 3.375 ( 1.888 0.000 -2.785) 3.365 3.449 ( -2.178 0.000 -0.971) 2.385 3.449 ( 2.178 0.000 -0.971) 2.385 3.516 ( -0.277 0.000 -2.488) 2.503 3.516 ( 0.277 0.000 -2.488) 2.503 3.648 ( -0.261 0.000 -3.788) 3.797 3.648 ( 0.261 0.000 -3.788) 3.797 3.670 ( -1.382 0.000 6.207) 6.359 3.670 ( 1.382 0.000 6.207) 6.359 3.745 ( -1.480 0.000 1.404) 2.040 3.745 ( 1.480 0.000 1.404) 2.040 3.820 ( -1.538 0.000 1.780) 2.352 3.820 ( 1.538 0.000 1.780) 2.352 3.905 ( -0.514 0.000 6.463) 6.483 3.905 ( 0.514 0.000 6.463) 6.483 3.933 ( -3.656 0.000 3.075) 4.777 3.933 ( 3.656 0.000 3.075) 4.777 3.972 ( -0.338 0.000 -0.711) 0.787 3.972 ( 0.338 0.000 -0.711) 0.787 3.974 ( -0.708 0.000 -0.099) 0.715 3.974 ( 0.708 0.000 -0.099) 0.715 4.086 ( -2.391 0.000 1.515) 2.831 4.086 ( 2.391 0.000 1.515) 2.831 4.135 ( -1.349 0.000 -2.365) 2.723 4.135 ( 1.349 0.000 -2.365) 2.723 4.181 ( -0.325 0.000 4.371) 4.383 4.181 ( 0.325 0.000 4.371) 4.383 4.218 ( -1.085 0.000 -2.674) 2.886 4.218 ( 1.085 0.000 -2.674) 2.886 4.352 ( -3.070 0.000 2.339) 3.859 4.352 ( 3.070 0.000 2.339) 3.859 4.373 ( -4.512 0.000 0.122) 4.514 4.373 ( 4.512 0.000 0.122) 4.514 4.429 ( -1.442 0.000 2.603) 2.976 4.429 ( 1.442 0.000 2.603) 2.976 4.517 ( -1.627 0.000 4.996) 5.254 4.517 ( 1.627 0.000 4.996) 5.254 4.574 ( -3.935 0.000 -0.602) 3.981 4.574 ( 3.935 0.000 -0.602) 3.981 4.654 ( -3.968 0.000 5.670) 6.920 4.654 ( 3.968 0.000 5.670) 6.920 4.690 ( -3.258 0.000 -1.162) 3.459 4.690 ( 3.258 0.000 -1.162) 3.459 4.817 ( -2.585 0.000 0.343) 2.607 4.817 ( 2.585 0.000 0.343) 2.607 4.895 ( -1.088 0.000 5.384) 5.493 4.895 ( 1.088 0.000 5.384) 5.493 4.901 ( -0.206 0.000 -1.433) 1.447 4.901 ( 0.206 0.000 -1.433) 1.447 5.001 ( -0.110 0.000 0.461) 0.473 5.001 ( 0.110 0.000 0.461) 0.473 5.158 ( -0.294 0.000 2.506) 2.523 5.158 ( 0.294 0.000 2.506) 2.523 5.197 ( -2.816 0.000 -0.374) 2.841 5.197 ( 2.816 0.000 -0.374) 2.841 5.243 ( -0.732 0.000 -2.521) 2.625 5.243 ( 0.732 0.000 -2.521) 2.625 5.350 ( -1.030 0.000 -3.151) 3.315 5.350 ( 1.030 0.000 -3.151) 3.315 5.498 ( -0.596 0.000 1.070) 1.225 5.498 ( 0.596 0.000 1.070) 1.225 5.602 ( -2.020 0.000 -2.712) 3.382 5.602 ( 2.020 0.000 -2.712) 3.382 5.709 ( -2.381 0.000 -1.749) 2.955 5.709 ( 2.381 0.000 -1.749) 2.955 5.804 ( -2.378 0.000 -4.220) 4.844 5.804 ( 2.378 0.000 -4.220) 4.844 5.996 ( -0.496 0.000 -5.416) 5.439 5.996 ( 0.496 0.000 -5.416) 5.439 6.602 ( -0.182 0.000 -1.151) 1.166 6.602 ( 0.182 0.000 -1.151) 1.166 7.773 ( -1.445 0.000 -1.078) 1.803 7.773 ( 1.445 0.000 -1.078) 1.803 ======================= Grid point 20 (10/42) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 13.155 14.047) 19.245 0.604 ( 0.000 12.063 16.961) 20.813 0.886 ( 0.000 -14.253 9.209) 16.970 0.905 ( 0.000 -14.795 12.481) 19.356 1.119 ( 0.000 -2.474 10.731) 11.013 1.140 ( 0.000 3.163 18.238) 18.510 1.182 ( 0.000 16.150 21.106) 26.575 1.407 ( 0.000 8.254 5.833) 10.108 1.558 ( 0.000 1.610 1.780) 2.400 1.567 ( 0.000 2.824 7.410) 7.930 1.568 ( 0.000 2.202 5.019) 5.481 1.587 ( 0.000 2.402 5.716) 6.200 1.613 ( 0.000 8.216 5.327) 9.792 1.656 ( 0.000 -14.851 6.921) 16.384 1.659 ( 0.000 1.140 3.784) 3.952 1.701 ( 0.000 0.127 5.654) 5.655 1.703 ( 0.000 0.222 4.410) 4.416 1.779 ( 0.000 -3.084 7.452) 8.065 1.831 ( 0.000 -8.801 4.426) 9.851 1.887 ( 0.000 -12.137 5.810) 13.455 1.911 ( 0.000 1.057 10.287) 10.341 1.968 ( 0.000 -6.209 8.876) 10.832 2.065 ( 0.000 2.864 6.307) 6.927 2.136 ( 0.000 -0.269 2.066) 2.083 2.166 ( 0.000 4.533 6.589) 7.997 2.175 ( 0.000 4.958 3.745) 6.214 2.287 ( 0.000 -3.165 5.861) 6.661 2.354 ( 0.000 -5.479 2.526) 6.034 2.368 ( 0.000 5.100 -2.776) 5.807 2.421 ( 0.000 -3.086 4.084) 5.119 2.425 ( 0.000 -0.898 5.334) 5.409 2.521 ( 0.000 -10.012 -4.261) 10.881 2.531 ( 0.000 2.388 8.946) 9.260 2.614 ( 0.000 -4.550 3.347) 5.648 2.676 ( 0.000 12.217 5.006) 13.203 2.774 ( 0.000 2.867 5.154) 5.898 2.825 ( 0.000 -3.424 3.742) 5.072 2.925 ( 0.000 -9.707 0.035) 9.707 2.975 ( 0.000 11.619 -0.940) 11.657 3.069 ( 0.000 8.912 -0.703) 8.940 3.096 ( 0.000 -0.216 0.076) 0.229 3.136 ( 0.000 0.185 -1.248) 1.261 3.185 ( 0.000 -8.271 -3.713) 9.066 3.191 ( 0.000 -3.000 -2.931) 4.194 3.193 ( 0.000 6.816 2.118) 7.137 3.302 ( 0.000 -2.551 -2.021) 3.254 3.375 ( 0.000 5.490 -5.493) 7.766 3.427 ( 0.000 0.369 -4.772) 4.786 3.437 ( 0.000 -1.238 -5.159) 5.305 3.486 ( 0.000 0.460 -3.054) 3.089 3.521 ( 0.000 -0.092 -3.104) 3.106 3.522 ( 0.000 -2.119 -2.059) 2.955 3.542 ( 0.000 -3.578 -4.133) 5.466 3.554 ( 0.000 -1.629 -2.628) 3.092 3.669 ( 0.000 3.590 -1.837) 4.032 3.687 ( 0.000 0.360 0.292) 0.463 3.721 ( 0.000 4.563 5.650) 7.263 3.751 ( 0.000 3.013 2.033) 3.635 3.841 ( 0.000 1.753 6.354) 6.591 3.845 ( 0.000 -0.288 7.149) 7.155 3.890 ( 0.000 0.826 3.525) 3.620 3.894 ( 0.000 -2.552 6.671) 7.143 3.927 ( 0.000 -2.995 -0.122) 2.998 3.931 ( 0.000 -2.588 -0.151) 2.593 3.933 ( 0.000 5.731 9.564) 11.150 3.991 ( 0.000 1.178 -1.802) 2.152 3.991 ( 0.000 -0.594 -3.144) 3.199 4.007 ( 0.000 -2.530 4.209) 4.911 4.041 ( 0.000 2.296 -4.163) 4.755 4.057 ( 0.000 2.790 4.780) 5.535 4.138 ( 0.000 -3.283 0.602) 3.338 4.142 ( 0.000 -0.794 6.600) 6.648 4.174 ( 0.000 0.880 1.932) 2.123 4.197 ( 0.000 1.061 1.861) 2.143 4.200 ( 0.000 1.991 -1.992) 2.816 4.243 ( 0.000 -4.088 -6.738) 7.882 4.284 ( 0.000 2.268 4.109) 4.694 4.295 ( 0.000 -1.978 1.642) 2.571 4.391 ( 0.000 -0.471 0.356) 0.590 4.394 ( 0.000 0.025 -1.052) 1.052 4.440 ( 0.000 -1.585 2.939) 3.339 4.458 ( 0.000 -1.158 4.697) 4.838 4.505 ( 0.000 0.834 0.424) 0.935 4.509 ( 0.000 1.989 6.179) 6.491 4.518 ( 0.000 1.448 0.457) 1.518 4.525 ( 0.000 0.624 1.274) 1.419 4.576 ( 0.000 -2.902 -1.961) 3.503 4.597 ( 0.000 -5.172 -0.259) 5.179 4.714 ( 0.000 3.872 -0.339) 3.887 4.780 ( 0.000 1.827 3.822) 4.236 4.814 ( 0.000 -4.394 -1.463) 4.631 4.820 ( 0.000 -3.287 2.699) 4.254 4.893 ( 0.000 2.828 1.987) 3.456 4.896 ( 0.000 0.874 3.781) 3.881 4.946 ( 0.000 -1.295 5.067) 5.230 4.969 ( 0.000 -1.097 -1.126) 1.572 5.064 ( 0.000 0.710 1.036) 1.256 5.075 ( 0.000 -1.445 4.426) 4.656 5.108 ( 0.000 1.022 -0.729) 1.256 5.130 ( 0.000 -1.496 -2.146) 2.616 5.184 ( 0.000 4.622 3.041) 5.532 5.219 ( 0.000 -1.281 2.401) 2.722 5.289 ( 0.000 -1.266 -2.092) 2.446 5.307 ( 0.000 2.577 -2.331) 3.475 5.332 ( 0.000 2.870 -2.929) 4.101 5.344 ( 0.000 0.975 -2.592) 2.769 5.403 ( 0.000 -7.093 -0.424) 7.105 5.441 ( 0.000 -6.996 -2.252) 7.350 5.557 ( 0.000 3.603 1.422) 3.874 5.597 ( 0.000 -2.293 1.970) 3.023 5.711 ( 0.000 4.515 -2.977) 5.408 5.741 ( 0.000 0.875 -2.868) 2.999 5.783 ( 0.000 -3.284 -0.355) 3.304 5.788 ( 0.000 -3.591 -5.113) 6.248 6.050 ( 0.000 3.548 -9.130) 9.795 6.107 ( 0.000 -1.402 -10.061) 10.158 6.590 ( 0.000 0.310 -1.074) 1.118 6.594 ( 0.000 -0.074 -0.878) 0.881 7.779 ( 0.000 1.599 -2.172) 2.697 7.794 ( 0.000 -0.208 -1.678) 1.691 ======================= Grid point 21 (11/42) ======================= q-point: ( 0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 12.113 12.050 10.654) 20.135 0.725 ( 11.653 9.882 13.433) 20.344 0.937 ( 4.118 -9.122 10.545) 14.538 0.963 ( 7.185 -13.634 9.877) 18.305 1.109 ( -1.502 -1.550 12.090) 12.281 1.124 ( -2.838 -2.152 11.203) 11.755 1.218 ( -11.884 6.796 7.721) 15.717 1.333 ( 10.150 14.856 18.582) 25.865 1.360 ( -9.105 2.377 7.578) 12.082 1.403 ( -13.881 -5.769 4.404) 15.664 1.520 ( -4.784 -4.942 8.409) 10.863 1.579 ( -1.036 12.990 4.409) 13.756 1.632 ( -2.734 5.153 2.107) 6.202 1.694 ( 2.921 1.357 4.661) 5.665 1.709 ( 3.791 -0.535 4.141) 5.640 1.765 ( 4.027 -4.208 6.762) 8.924 1.793 ( 2.156 1.309 9.145) 9.486 1.816 ( 7.408 -5.658 7.205) 11.781 1.890 ( 3.895 -5.488 3.865) 7.761 1.934 ( 2.159 -1.298 7.567) 7.976 1.959 ( 4.106 -4.432 7.020) 9.262 2.008 ( 5.565 -5.806 7.232) 10.815 2.085 ( 2.695 0.556 6.039) 6.636 2.151 ( 1.349 -2.042 5.900) 6.387 2.167 ( -1.740 3.577 2.004) 4.454 2.172 ( -1.584 5.183 5.295) 7.577 2.235 ( -7.437 0.364 6.162) 9.665 2.278 ( -3.307 -5.190 6.463) 8.924 2.370 ( -2.476 1.532 5.150) 5.916 2.381 ( -6.208 2.332 4.880) 8.233 2.414 ( -1.706 -0.788 5.793) 6.090 2.448 ( -0.131 -4.670 1.809) 5.010 2.501 ( -1.226 -7.528 -3.009) 8.199 2.545 ( -5.699 -8.923 4.439) 11.480 2.627 ( -5.476 7.571 1.048) 9.403 2.747 ( -6.690 -4.471 -0.749) 8.081 2.835 ( 1.625 6.624 3.068) 7.479 2.912 ( 4.496 -1.346 2.170) 5.171 3.002 ( -4.918 4.085 0.839) 6.448 3.036 ( 0.070 5.284 0.570) 5.315 3.081 ( 1.280 3.095 -0.198) 3.356 3.151 ( 0.460 -4.056 -1.022) 4.208 3.153 ( 0.779 0.072 -4.222) 4.294 3.203 ( 0.824 -3.907 -3.128) 5.072 3.259 ( 3.200 4.127 -1.914) 5.562 3.352 ( 1.815 -2.692 -3.791) 4.991 3.374 ( 0.040 4.215 -3.990) 5.804 3.428 ( 2.026 1.212 -3.903) 4.562 3.479 ( 1.124 3.250 -3.299) 4.765 3.491 ( -1.547 -0.392 -3.385) 3.742 3.511 ( -1.531 0.478 -2.395) 2.882 3.521 ( 0.067 -1.017 -2.109) 2.342 3.549 ( 3.469 -2.544 -3.367) 5.463 3.584 ( 2.965 -4.237 -4.407) 6.795 3.699 ( 2.947 3.258 -0.617) 4.437 3.706 ( 0.157 4.544 5.846) 7.406 3.746 ( 3.504 -0.590 0.533) 3.593 3.754 ( 1.477 2.630 3.991) 5.003 3.817 ( -2.134 3.258 4.940) 6.291 3.855 ( 0.009 -0.026 5.185) 5.185 3.880 ( -0.609 -0.824 4.794) 4.902 3.889 ( -0.453 -0.752 8.482) 8.527 3.907 ( -1.305 3.072 5.312) 6.273 3.926 ( 0.675 -1.192 -0.325) 1.407 3.952 ( 0.909 -3.237 -0.542) 3.406 3.987 ( -1.253 -0.041 3.194) 3.431 4.006 ( 0.847 0.268 1.070) 1.391 4.012 ( 1.436 -0.336 -2.744) 3.116 4.060 ( 1.290 1.596 2.190) 3.001 4.096 ( 3.121 2.120 -3.200) 4.948 4.120 ( -0.092 -0.434 5.896) 5.912 4.147 ( -3.129 1.700 0.786) 3.647 4.159 ( -1.587 -2.413 0.298) 2.903 4.183 ( 0.952 -0.771 0.555) 1.345 4.202 ( -2.888 -2.244 -1.617) 3.999 4.215 ( 0.759 -0.517 -2.031) 2.229 4.298 ( 1.710 0.915 1.523) 2.466 4.308 ( 1.482 -0.571 2.469) 2.936 4.372 ( -0.599 -0.549 0.211) 0.840 4.398 ( -0.081 -1.155 0.893) 1.463 4.424 ( -2.589 -1.304 1.844) 3.435 4.442 ( -1.423 -1.156 2.428) 3.043 4.492 ( 0.487 -0.360 5.022) 5.058 4.505 ( -0.000 -1.928 3.404) 3.912 4.538 ( 0.755 2.209 1.467) 2.757 4.571 ( 1.593 -1.224 0.170) 2.016 4.583 ( 0.767 -1.111 1.854) 2.293 4.601 ( 0.835 -2.425 0.152) 2.569 4.744 ( 2.695 2.384 -1.341) 3.840 4.773 ( -1.133 0.054 3.207) 3.401 4.780 ( -1.428 -0.086 1.113) 1.812 4.826 ( 0.917 -1.801 -0.197) 2.030 4.891 ( -0.004 0.879 4.162) 4.253 4.907 ( 0.564 1.447 2.128) 2.635 4.931 ( -1.075 0.146 5.502) 5.608 4.963 ( -1.893 -0.083 -0.064) 1.896 5.013 ( -3.570 0.572 2.155) 4.209 5.052 ( -3.795 -1.249 -0.101) 3.996 5.068 ( -1.503 0.650 1.032) 1.936 5.122 ( -1.749 -2.985 1.561) 3.796 5.204 ( 0.694 1.249 -0.041) 1.430 5.231 ( 1.437 -2.071 0.005) 2.521 5.268 ( -0.703 3.000 0.397) 3.107 5.279 ( -2.018 1.086 -2.291) 3.240 5.337 ( 1.313 1.390 -2.894) 3.469 5.370 ( 0.558 2.320 -2.641) 3.559 5.431 ( 2.488 -6.946 -1.241) 7.482 5.445 ( 0.916 -5.156 -1.526) 5.455 5.580 ( 2.196 4.260 0.672) 4.839 5.641 ( 2.945 -1.182 0.359) 3.193 5.666 ( -2.418 2.846 -3.178) 4.903 5.742 ( -2.373 -3.157 -2.389) 4.616 5.781 ( 2.371 1.678 -3.190) 4.314 5.815 ( 0.902 -2.144 -3.799) 4.454 6.035 ( -1.523 2.306 -8.233) 8.684 6.059 ( -3.937 0.730 -8.155) 9.085 6.595 ( 0.434 0.195 -1.199) 1.290 6.598 ( 0.333 -0.114 -1.091) 1.146 7.773 ( -0.237 1.378 -1.303) 1.912 7.791 ( -0.600 -0.487 -1.688) 1.856 ======================= Grid point 22 (12/42) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -11.408 7.368 7.629) 15.577 0.914 ( 11.408 7.368 7.629) 15.577 0.956 ( -12.084 7.385 10.206) 17.456 0.956 ( 12.084 7.385 10.206) 17.456 1.079 ( -0.254 -0.983 12.470) 12.511 1.079 ( 0.254 -0.983 12.470) 12.511 1.152 ( -13.172 -9.475 6.950) 17.652 1.152 ( 13.172 -9.475 6.950) 17.652 1.322 ( -5.411 -9.469 6.165) 12.528 1.322 ( 5.411 -9.469 6.165) 12.528 1.575 ( -1.610 9.985 3.018) 10.554 1.575 ( 1.610 9.985 3.018) 10.554 1.718 ( -5.053 2.064 7.235) 9.063 1.718 ( 5.053 2.064 7.235) 9.063 1.766 ( -7.583 5.910 12.188) 15.523 1.766 ( 7.583 5.910 12.188) 15.523 1.803 ( -6.437 1.273 7.360) 9.861 1.803 ( 6.437 1.273 7.360) 9.861 1.942 ( -2.273 -1.386 4.733) 5.430 1.942 ( 2.273 -1.386 4.733) 5.430 2.010 ( -1.698 1.291 9.823) 10.052 2.010 ( 1.698 1.291 9.823) 10.052 2.106 ( -4.446 0.651 4.489) 6.352 2.106 ( 4.446 0.651 4.489) 6.352 2.182 ( -7.345 -6.579 5.453) 11.268 2.182 ( 7.345 -6.579 5.453) 11.268 2.246 ( -1.203 -1.474 3.624) 4.093 2.246 ( 1.203 -1.474 3.624) 4.093 2.318 ( -7.401 -8.879 7.821) 13.956 2.318 ( 7.401 -8.879 7.821) 13.956 2.380 ( -1.841 -1.836 5.578) 6.154 2.380 ( 1.841 -1.836 5.578) 6.154 2.528 ( -3.581 1.205 -2.352) 4.450 2.528 ( 3.581 1.205 -2.352) 4.450 2.597 ( -7.624 -3.702 -1.556) 8.617 2.597 ( 7.624 -3.702 -1.556) 8.617 2.906 ( -5.062 6.934 2.052) 8.827 2.906 ( 5.062 6.934 2.052) 8.827 2.993 ( -3.827 0.106 1.693) 4.186 2.993 ( 3.827 0.106 1.693) 4.186 3.134 ( -2.377 -0.701 -0.948) 2.653 3.134 ( 2.377 -0.701 -0.948) 2.653 3.186 ( -2.451 -0.559 -3.990) 4.716 3.186 ( 2.451 -0.559 -3.990) 4.716 3.317 ( -2.833 3.142 -5.412) 6.869 3.317 ( 2.833 3.142 -5.412) 6.869 3.432 ( -2.906 -0.959 -1.396) 3.363 3.432 ( 2.906 -0.959 -1.396) 3.363 3.475 ( -1.900 1.882 -2.583) 3.718 3.475 ( 1.900 1.882 -2.583) 3.718 3.495 ( -0.556 1.615 -3.580) 3.966 3.495 ( 0.556 1.615 -3.580) 3.966 3.608 ( -1.058 -3.018 -2.721) 4.199 3.608 ( 1.058 -3.018 -2.721) 4.199 3.732 ( -2.870 5.338 5.009) 7.863 3.732 ( 2.870 5.338 5.009) 7.863 3.777 ( -1.851 1.498 2.270) 3.289 3.777 ( 1.851 1.498 2.270) 3.289 3.816 ( -3.783 1.064 2.765) 4.805 3.816 ( 3.783 1.064 2.765) 4.805 3.892 ( -1.464 -1.513 5.513) 5.901 3.892 ( 1.464 -1.513 5.513) 5.901 3.908 ( -2.715 -0.381 3.612) 4.535 3.908 ( 2.715 -0.381 3.612) 4.535 3.956 ( -2.157 -2.399 1.990) 3.790 3.956 ( 2.157 -2.399 1.990) 3.790 4.035 ( -0.863 3.806 -2.756) 4.778 4.035 ( 0.863 3.806 -2.756) 4.778 4.095 ( -2.221 0.666 1.941) 3.024 4.095 ( 2.221 0.666 1.941) 3.024 4.110 ( -0.799 -0.855 -3.496) 3.687 4.110 ( 0.799 -0.855 -3.496) 3.687 4.159 ( -2.133 -3.912 2.832) 5.280 4.159 ( 2.133 -3.912 2.832) 5.280 4.211 ( -1.744 -1.056 0.793) 2.187 4.211 ( 1.744 -1.056 0.793) 2.187 4.334 ( -0.811 0.032 3.551) 3.643 4.334 ( 0.811 0.032 3.551) 3.643 4.365 ( -1.808 0.123 -1.908) 2.632 4.365 ( 1.808 0.123 -1.908) 2.632 4.413 ( -1.264 -1.526 2.111) 2.895 4.413 ( 1.264 -1.526 2.111) 2.895 4.522 ( -1.663 0.364 5.224) 5.495 4.522 ( 1.663 0.364 5.224) 5.495 4.540 ( -3.094 -2.198 1.064) 3.941 4.540 ( 3.094 -2.198 1.064) 3.941 4.601 ( -1.301 -1.898 1.432) 2.710 4.601 ( 1.301 -1.898 1.432) 2.710 4.762 ( -1.990 4.108 0.705) 4.619 4.762 ( 1.990 4.108 0.705) 4.619 4.820 ( -2.519 -0.221 -0.281) 2.544 4.820 ( 2.519 -0.221 -0.281) 2.544 4.904 ( -1.669 0.653 5.301) 5.596 4.904 ( 1.669 0.653 5.301) 5.596 4.920 ( -1.330 -0.178 3.074) 3.354 4.920 ( 1.330 -0.178 3.074) 3.354 4.987 ( -1.681 0.008 -0.359) 1.719 4.987 ( 1.681 0.008 -0.359) 1.719 5.076 ( -1.980 -3.501 1.040) 4.155 5.076 ( 1.980 -3.501 1.040) 4.155 5.230 ( -2.084 1.473 -1.109) 2.783 5.230 ( 2.084 1.473 -1.109) 2.783 5.263 ( -1.059 -0.457 -0.561) 1.282 5.263 ( 1.059 -0.457 -0.561) 1.282 5.364 ( -1.217 2.818 -2.136) 3.739 5.364 ( 1.217 2.818 -2.136) 3.739 5.457 ( -0.430 -5.140 -2.068) 5.558 5.457 ( 0.430 -5.140 -2.068) 5.558 5.618 ( -2.062 4.228 -0.703) 4.756 5.618 ( 2.062 4.228 -0.703) 4.756 5.699 ( -2.574 -2.396 -1.986) 4.039 5.699 ( 2.574 -2.396 -1.986) 4.039 5.814 ( -1.160 0.607 -4.036) 4.243 5.814 ( 1.160 0.607 -4.036) 4.243 6.016 ( -0.312 1.127 -7.170) 7.264 6.016 ( 0.312 1.127 -7.170) 7.264 6.601 ( -0.126 -0.047 -1.304) 1.311 6.601 ( 0.126 -0.047 -1.304) 1.311 7.777 ( -0.662 0.244 -1.171) 1.367 7.777 ( 0.662 0.244 -1.171) 1.367 ======================= Grid point 30 (13/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 0.000 21.067) 21.067 0.929 ( 0.000 0.000 21.503) 21.503 1.288 ( 0.000 0.000 12.032) 12.032 1.349 ( 0.000 0.000 9.612) 9.612 1.353 ( 0.000 0.000 9.572) 9.572 1.421 ( 0.000 0.000 8.983) 8.983 1.514 ( 0.000 0.000 5.948) 5.948 1.548 ( 0.000 0.000 15.147) 15.147 1.593 ( 0.000 0.000 20.822) 20.822 1.604 ( 0.000 0.000 8.182) 8.182 1.606 ( 0.000 0.000 3.162) 3.162 1.648 ( 0.000 0.000 3.688) 3.688 1.687 ( 0.000 0.000 19.489) 19.489 1.764 ( 0.000 0.000 6.163) 6.163 1.808 ( 0.000 0.000 10.848) 10.848 1.921 ( 0.000 0.000 5.684) 5.684 1.940 ( 0.000 0.000 7.660) 7.660 1.971 ( 0.000 0.000 8.033) 8.033 2.016 ( 0.000 0.000 3.336) 3.336 2.031 ( 0.000 0.000 4.061) 4.061 2.039 ( 0.000 0.000 4.207) 4.207 2.158 ( 0.000 0.000 2.882) 2.882 2.186 ( 0.000 0.000 10.206) 10.206 2.236 ( 0.000 0.000 -2.056) 2.056 2.353 ( 0.000 0.000 12.834) 12.834 2.372 ( 0.000 0.000 -0.950) 0.950 2.384 ( 0.000 0.000 15.725) 15.725 2.474 ( 0.000 0.000 11.048) 11.048 2.478 ( 0.000 0.000 5.719) 5.719 2.548 ( 0.000 0.000 6.183) 6.183 2.620 ( 0.000 0.000 11.237) 11.237 2.666 ( 0.000 0.000 -1.163) 1.163 2.701 ( 0.000 0.000 5.141) 5.141 2.752 ( 0.000 0.000 10.750) 10.750 2.780 ( 0.000 0.000 10.780) 10.780 2.872 ( 0.000 0.000 9.333) 9.333 2.923 ( 0.000 0.000 2.490) 2.490 2.952 ( 0.000 0.000 5.052) 5.052 2.954 ( 0.000 0.000 6.194) 6.194 2.994 ( 0.000 0.000 4.988) 4.988 3.007 ( 0.000 0.000 -0.346) 0.346 3.066 ( 0.000 0.000 -4.333) 4.333 3.157 ( 0.000 0.000 -6.055) 6.055 3.172 ( 0.000 0.000 -4.996) 4.996 3.182 ( 0.000 0.000 0.493) 0.493 3.224 ( 0.000 0.000 -5.376) 5.376 3.328 ( 0.000 0.000 -5.029) 5.029 3.341 ( 0.000 0.000 7.385) 7.385 3.356 ( 0.000 0.000 2.485) 2.485 3.475 ( 0.000 0.000 -1.151) 1.151 3.483 ( 0.000 0.000 -5.245) 5.245 3.518 ( 0.000 0.000 -1.003) 1.003 3.550 ( 0.000 0.000 1.304) 1.304 3.551 ( 0.000 0.000 -1.820) 1.820 3.588 ( 0.000 0.000 1.220) 1.220 3.654 ( 0.000 0.000 -4.417) 4.417 3.695 ( 0.000 0.000 -3.108) 3.108 3.720 ( 0.000 0.000 -5.527) 5.527 3.789 ( 0.000 0.000 -4.423) 4.423 3.891 ( 0.000 0.000 -5.075) 5.075 3.903 ( 0.000 0.000 1.428) 1.428 3.903 ( 0.000 0.000 1.758) 1.758 3.931 ( 0.000 0.000 1.758) 1.758 3.968 ( 0.000 0.000 -3.758) 3.758 3.995 ( 0.000 0.000 3.937) 3.937 4.037 ( 0.000 0.000 8.861) 8.861 4.064 ( 0.000 0.000 6.913) 6.913 4.103 ( 0.000 0.000 -2.031) 2.031 4.119 ( 0.000 0.000 -5.632) 5.632 4.128 ( 0.000 0.000 6.347) 6.347 4.185 ( 0.000 0.000 -0.705) 0.705 4.192 ( 0.000 0.000 8.843) 8.843 4.197 ( 0.000 0.000 2.888) 2.888 4.204 ( 0.000 0.000 8.116) 8.116 4.251 ( 0.000 0.000 2.616) 2.616 4.267 ( 0.000 0.000 2.063) 2.063 4.298 ( 0.000 0.000 4.945) 4.945 4.351 ( 0.000 0.000 1.673) 1.673 4.359 ( 0.000 0.000 -4.144) 4.144 4.446 ( 0.000 0.000 4.583) 4.583 4.476 ( 0.000 0.000 -0.598) 0.598 4.528 ( 0.000 0.000 5.565) 5.565 4.558 ( 0.000 0.000 -0.754) 0.754 4.562 ( 0.000 0.000 1.492) 1.492 4.585 ( 0.000 0.000 5.096) 5.096 4.611 ( 0.000 0.000 5.681) 5.681 4.646 ( 0.000 0.000 0.213) 0.213 4.693 ( 0.000 0.000 7.874) 7.874 4.694 ( 0.000 0.000 -2.273) 2.273 4.826 ( 0.000 0.000 0.361) 0.361 4.831 ( 0.000 0.000 0.174) 0.174 4.851 ( 0.000 0.000 -1.033) 1.033 4.906 ( 0.000 0.000 0.553) 0.553 4.957 ( 0.000 0.000 0.982) 0.982 4.962 ( 0.000 0.000 2.792) 2.792 5.016 ( 0.000 0.000 -0.432) 0.432 5.063 ( 0.000 0.000 -0.391) 0.391 5.066 ( 0.000 0.000 -1.365) 1.365 5.108 ( 0.000 0.000 2.581) 2.581 5.108 ( 0.000 0.000 -0.899) 0.899 5.109 ( 0.000 0.000 -1.190) 1.190 5.205 ( 0.000 0.000 -7.666) 7.666 5.220 ( 0.000 0.000 -4.950) 4.950 5.241 ( 0.000 0.000 -0.590) 0.590 5.270 ( 0.000 0.000 1.577) 1.577 5.310 ( 0.000 0.000 -2.545) 2.545 5.404 ( 0.000 0.000 -4.413) 4.413 5.507 ( 0.000 0.000 -6.196) 6.196 5.543 ( 0.000 0.000 0.313) 0.313 5.558 ( 0.000 0.000 -6.479) 6.479 5.576 ( 0.000 0.000 2.535) 2.535 5.639 ( 0.000 0.000 -10.298) 10.298 5.711 ( 0.000 0.000 -0.763) 0.763 5.736 ( 0.000 0.000 -7.663) 7.663 5.846 ( 0.000 0.000 -5.418) 5.418 6.047 ( 0.000 0.000 -1.827) 1.827 6.560 ( 0.000 0.000 -1.451) 1.451 6.579 ( 0.000 0.000 -0.833) 0.833 7.734 ( 0.000 0.000 -0.494) 0.494 7.761 ( 0.000 0.000 -1.613) 1.613 ======================= Grid point 31 (14/42) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 5.817 0.000 19.396) 20.250 0.978 ( 6.021 0.000 19.601) 20.505 1.270 ( -8.164 0.000 12.191) 14.673 1.285 ( -2.501 0.000 12.513) 12.760 1.374 ( 1.890 0.000 10.190) 10.364 1.390 ( -1.544 0.000 8.084) 8.231 1.460 ( -5.209 0.000 10.413) 11.643 1.506 ( -3.418 0.000 12.036) 12.512 1.544 ( -2.523 0.000 7.303) 7.726 1.606 ( -0.066 0.000 6.868) 6.868 1.619 ( -0.897 0.000 5.351) 5.426 1.662 ( -1.655 0.000 4.897) 5.169 1.743 ( 11.169 0.000 18.570) 21.670 1.819 ( 8.640 0.000 17.705) 19.700 1.861 ( -6.343 0.000 8.665) 10.738 1.866 ( -2.758 0.000 4.332) 5.135 1.884 ( -2.536 0.000 7.837) 8.237 1.941 ( 0.335 0.000 3.657) 3.673 2.011 ( -0.768 0.000 2.559) 2.672 2.063 ( 7.663 0.000 7.928) 11.026 2.175 ( 3.042 0.000 3.059) 4.314 2.181 ( 7.890 0.000 6.553) 10.256 2.259 ( 5.761 0.000 10.227) 11.738 2.269 ( 2.212 0.000 1.798) 2.851 2.336 ( -1.568 0.000 12.126) 12.227 2.370 ( -1.740 0.000 11.832) 11.959 2.388 ( 0.836 0.000 2.079) 2.241 2.415 ( -2.297 0.000 5.326) 5.800 2.515 ( -0.135 0.000 10.616) 10.617 2.531 ( -1.538 0.000 4.852) 5.090 2.586 ( -11.071 0.000 13.659) 17.583 2.592 ( -2.649 0.000 8.705) 9.099 2.604 ( -5.939 0.000 -0.855) 6.000 2.705 ( -5.844 0.000 2.754) 6.460 2.782 ( 0.280 0.000 9.879) 9.883 2.793 ( -4.883 0.000 7.743) 9.154 2.912 ( -2.228 0.000 8.067) 8.369 2.932 ( 1.486 0.000 4.847) 5.069 2.972 ( 0.506 0.000 4.114) 4.145 2.993 ( 2.076 0.000 3.970) 4.480 3.062 ( 0.974 0.000 0.093) 0.979 3.089 ( 4.878 0.000 -2.046) 5.290 3.154 ( -0.378 0.000 -5.394) 5.407 3.171 ( 0.443 0.000 -5.053) 5.072 3.214 ( 1.261 0.000 1.717) 2.130 3.218 ( -1.049 0.000 -2.326) 2.552 3.304 ( -1.790 0.000 -3.004) 3.497 3.325 ( 0.800 0.000 0.511) 0.949 3.410 ( 0.828 0.000 1.133) 1.403 3.468 ( -3.739 0.000 -1.971) 4.226 3.475 ( 1.300 0.000 -1.079) 1.689 3.541 ( 3.956 0.000 -2.998) 4.963 3.542 ( -0.500 0.000 0.851) 0.987 3.570 ( 0.237 0.000 -1.791) 1.807 3.592 ( 1.683 0.000 -1.188) 2.060 3.718 ( 5.481 0.000 -4.580) 7.143 3.723 ( 1.795 0.000 -4.659) 4.992 3.728 ( 0.811 0.000 -3.709) 3.796 3.791 ( 0.838 0.000 -3.005) 3.120 3.853 ( -1.562 0.000 -0.023) 1.562 3.860 ( -2.116 0.000 1.256) 2.461 3.925 ( 1.069 0.000 -4.479) 4.605 3.968 ( -1.131 0.000 -1.119) 1.591 3.993 ( 3.150 0.000 4.206) 5.254 4.015 ( -7.463 0.000 1.865) 7.692 4.025 ( 3.128 0.000 -0.633) 3.191 4.039 ( -0.500 0.000 5.131) 5.156 4.078 ( 0.047 0.000 6.604) 6.605 4.115 ( 1.325 0.000 5.875) 6.023 4.134 ( 3.082 0.000 -1.487) 3.422 4.175 ( -1.024 0.000 4.947) 5.051 4.185 ( -0.921 0.000 9.081) 9.127 4.187 ( -0.110 0.000 -0.148) 0.184 4.223 ( -0.421 0.000 2.440) 2.476 4.268 ( -0.340 0.000 2.459) 2.483 4.273 ( 0.889 0.000 5.123) 5.199 4.306 ( 0.251 0.000 -0.439) 0.505 4.344 ( 1.929 0.000 3.537) 4.029 4.350 ( -1.081 0.000 -3.500) 3.663 4.467 ( 0.676 0.000 2.077) 2.184 4.488 ( 0.676 0.000 -1.253) 1.423 4.528 ( 0.034 0.000 7.154) 7.154 4.545 ( -2.207 0.000 5.650) 6.065 4.562 ( 1.576 0.000 0.447) 1.638 4.587 ( -0.715 0.000 2.748) 2.840 4.660 ( 2.506 0.000 -0.330) 2.527 4.663 ( 4.440 0.000 3.975) 5.959 4.680 ( -1.361 0.000 -0.489) 1.446 4.724 ( 3.035 0.000 6.821) 7.465 4.801 ( -2.772 0.000 2.407) 3.671 4.819 ( -0.611 0.000 -0.369) 0.714 4.837 ( -1.170 0.000 -3.646) 3.830 4.879 ( -2.638 0.000 3.960) 4.759 4.940 ( -2.890 0.000 -0.141) 2.894 4.965 ( 0.242 0.000 -0.325) 0.405 4.986 ( -2.281 0.000 0.518) 2.339 5.031 ( -2.055 0.000 -0.640) 2.152 5.035 ( -1.976 0.000 0.499) 2.039 5.123 ( 1.790 0.000 -0.865) 1.988 5.137 ( 1.645 0.000 -1.768) 2.415 5.140 ( 2.857 0.000 1.210) 3.102 5.189 ( -1.425 0.000 -5.488) 5.670 5.215 ( -1.500 0.000 -2.349) 2.787 5.248 ( -2.026 0.000 0.270) 2.044 5.255 ( 1.961 0.000 -3.217) 3.768 5.313 ( -0.356 0.000 -1.070) 1.128 5.423 ( 1.769 0.000 -4.823) 5.137 5.505 ( -1.817 0.000 -5.896) 6.170 5.537 ( -0.101 0.000 -3.111) 3.113 5.539 ( -0.145 0.000 -0.697) 0.712 5.604 ( 2.526 0.000 -2.208) 3.355 5.653 ( 1.197 0.000 -8.551) 8.634 5.711 ( -0.039 0.000 -1.602) 1.602 5.730 ( -0.564 0.000 -5.363) 5.392 5.859 ( 1.268 0.000 -5.055) 5.212 5.988 ( -5.542 0.000 -0.768) 5.595 6.565 ( 0.509 0.000 -1.462) 1.548 6.579 ( -0.078 0.000 -1.047) 1.050 7.738 ( 0.463 0.000 -0.658) 0.804 7.759 ( -0.331 0.000 -1.551) 1.586 ======================= Grid point 32 (15/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -9.194 0.000 15.795) 18.276 1.105 ( 9.194 0.000 15.795) 18.276 1.140 ( -10.930 0.000 14.804) 18.402 1.140 ( 10.930 0.000 14.804) 18.402 1.391 ( -0.549 0.000 12.114) 12.127 1.391 ( 0.549 0.000 12.114) 12.127 1.453 ( -3.288 0.000 8.701) 9.301 1.453 ( 3.288 0.000 8.701) 9.301 1.526 ( -4.036 0.000 8.418) 9.335 1.526 ( 4.036 0.000 8.418) 9.335 1.687 ( -6.186 0.000 6.912) 9.276 1.687 ( 6.186 0.000 6.912) 9.276 1.761 ( -4.854 0.000 5.483) 7.323 1.761 ( 4.854 0.000 5.483) 7.323 1.860 ( -1.704 0.000 4.907) 5.195 1.860 ( 1.704 0.000 4.907) 5.195 1.964 ( -3.239 0.000 3.257) 4.593 1.964 ( 3.239 0.000 3.257) 4.593 2.101 ( -12.700 0.000 21.209) 24.721 2.101 ( 12.700 0.000 21.209) 24.721 2.223 ( -1.299 0.000 6.512) 6.640 2.223 ( 1.299 0.000 6.512) 6.640 2.283 ( -3.524 0.000 8.896) 9.569 2.283 ( 3.524 0.000 8.896) 9.569 2.347 ( -4.191 0.000 12.237) 12.935 2.347 ( 4.191 0.000 12.237) 12.935 2.389 ( -0.741 0.000 5.698) 5.746 2.389 ( 0.741 0.000 5.698) 5.746 2.466 ( -5.641 0.000 1.003) 5.729 2.466 ( 5.641 0.000 1.003) 5.729 2.556 ( -1.620 0.000 9.050) 9.194 2.556 ( 1.620 0.000 9.050) 9.194 2.573 ( -6.057 0.000 -1.896) 6.347 2.573 ( 6.057 0.000 -1.896) 6.347 2.779 ( -0.776 0.000 10.466) 10.495 2.779 ( 0.776 0.000 10.466) 10.495 2.901 ( -1.566 0.000 6.270) 6.463 2.901 ( 1.566 0.000 6.270) 6.463 3.008 ( -0.808 0.000 3.259) 3.358 3.008 ( 0.808 0.000 3.259) 3.358 3.121 ( -3.930 0.000 -0.683) 3.989 3.121 ( 3.930 0.000 -0.683) 3.989 3.159 ( -2.907 0.000 -1.511) 3.276 3.159 ( 2.907 0.000 -1.511) 3.276 3.201 ( -0.183 0.000 -0.453) 0.488 3.201 ( 0.183 0.000 -0.453) 0.488 3.317 ( -1.887 0.000 -2.412) 3.062 3.317 ( 1.887 0.000 -2.412) 3.062 3.419 ( -1.326 0.000 -1.669) 2.131 3.419 ( 1.326 0.000 -1.669) 2.131 3.512 ( -2.471 0.000 1.089) 2.700 3.512 ( 2.471 0.000 1.089) 2.700 3.571 ( -0.266 0.000 -2.874) 2.886 3.571 ( 0.266 0.000 -2.874) 2.886 3.665 ( -4.960 0.000 -4.518) 6.709 3.665 ( 4.960 0.000 -4.518) 6.709 3.792 ( -1.606 0.000 -6.347) 6.548 3.792 ( 1.606 0.000 -6.347) 6.548 3.812 ( -3.722 0.000 3.067) 4.822 3.812 ( 3.722 0.000 3.067) 4.822 3.878 ( -5.367 0.000 -1.830) 5.670 3.878 ( 5.367 0.000 -1.830) 5.670 3.944 ( -1.072 0.000 -3.536) 3.695 3.944 ( 1.072 0.000 -3.536) 3.695 4.028 ( -0.956 0.000 6.757) 6.825 4.028 ( 0.956 0.000 6.757) 6.825 4.069 ( -1.492 0.000 3.831) 4.111 4.069 ( 1.492 0.000 3.831) 4.111 4.168 ( -0.008 0.000 7.907) 7.907 4.168 ( 0.008 0.000 7.907) 7.907 4.175 ( -1.009 0.000 3.392) 3.539 4.175 ( 1.009 0.000 3.392) 3.539 4.186 ( -1.447 0.000 -0.821) 1.663 4.186 ( 1.447 0.000 -0.821) 1.663 4.270 ( -1.054 0.000 2.891) 3.077 4.270 ( 1.054 0.000 2.891) 3.077 4.313 ( -2.472 0.000 -1.823) 3.071 4.313 ( 2.472 0.000 -1.823) 3.071 4.442 ( -5.375 0.000 3.054) 6.182 4.442 ( 5.375 0.000 3.054) 6.182 4.496 ( -1.480 0.000 -0.099) 1.483 4.496 ( 1.480 0.000 -0.099) 1.483 4.541 ( -1.895 0.000 5.272) 5.602 4.541 ( 1.895 0.000 5.272) 5.602 4.621 ( -4.002 0.000 2.410) 4.671 4.621 ( 4.002 0.000 2.410) 4.671 4.723 ( -0.733 0.000 2.758) 2.854 4.723 ( 0.733 0.000 2.758) 2.854 4.768 ( -0.886 0.000 3.394) 3.507 4.768 ( 0.886 0.000 3.394) 3.507 4.820 ( -1.013 0.000 -0.922) 1.370 4.820 ( 1.013 0.000 -0.922) 1.370 4.858 ( -3.155 0.000 0.696) 3.231 4.858 ( 3.155 0.000 0.696) 3.231 4.968 ( -0.258 0.000 -0.762) 0.805 4.968 ( 0.258 0.000 -0.762) 0.805 5.013 ( -0.186 0.000 0.469) 0.505 5.013 ( 0.186 0.000 0.469) 0.505 5.161 ( -1.675 0.000 -3.319) 3.717 5.161 ( 1.675 0.000 -3.319) 3.717 5.172 ( -2.800 0.000 -1.623) 3.237 5.172 ( 2.800 0.000 -1.623) 3.237 5.199 ( -3.349 0.000 0.552) 3.394 5.199 ( 3.349 0.000 0.552) 3.394 5.293 ( -1.830 0.000 -1.570) 2.411 5.293 ( 1.830 0.000 -1.570) 2.411 5.460 ( -2.411 0.000 -5.077) 5.620 5.460 ( 2.411 0.000 -5.077) 5.620 5.540 ( -0.070 0.000 -2.995) 2.995 5.540 ( 0.070 0.000 -2.995) 2.995 5.653 ( -1.930 0.000 -4.436) 4.837 5.653 ( 1.930 0.000 -4.436) 4.837 5.717 ( -0.815 0.000 -3.634) 3.724 5.717 ( 0.815 0.000 -3.634) 3.724 5.898 ( -3.638 0.000 -2.188) 4.245 5.898 ( 3.638 0.000 -2.188) 4.245 6.574 ( -0.429 0.000 -1.389) 1.454 6.574 ( 0.429 0.000 -1.389) 1.454 7.749 ( -0.661 0.000 -1.115) 1.297 7.749 ( 0.661 0.000 -1.115) 1.297 ======================= Grid point 35 (16/42) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 3.140 19.570) 19.820 0.986 ( 0.000 4.065 18.780) 19.215 1.112 ( 0.000 -9.315 13.566) 16.456 1.192 ( 0.000 -10.461 14.997) 18.285 1.375 ( 0.000 0.430 12.189) 12.196 1.400 ( 0.000 -1.831 10.609) 10.766 1.564 ( 0.000 8.335 8.512) 11.914 1.601 ( 0.000 0.763 3.455) 3.539 1.623 ( 0.000 -1.185 2.475) 2.744 1.657 ( 0.000 4.870 11.938) 12.893 1.707 ( 0.000 8.277 5.910) 10.170 1.759 ( 0.000 3.101 6.394) 7.106 1.773 ( 0.000 -7.408 10.680) 12.998 1.806 ( 0.000 -3.030 8.231) 8.771 1.812 ( 0.000 4.893 6.881) 8.443 1.863 ( 0.000 13.124 21.346) 25.058 1.871 ( 0.000 1.272 10.092) 10.172 1.947 ( 0.000 -6.354 4.843) 7.989 1.966 ( 0.000 -4.485 7.664) 8.880 1.996 ( 0.000 2.365 5.653) 6.127 2.126 ( 0.000 -2.065 3.692) 4.230 2.205 ( 0.000 -10.838 10.046) 14.778 2.212 ( 0.000 8.898 5.148) 10.280 2.245 ( 0.000 3.337 8.119) 8.778 2.278 ( 0.000 1.976 2.565) 3.238 2.353 ( 0.000 0.813 9.978) 10.011 2.392 ( 0.000 -0.509 7.821) 7.837 2.425 ( 0.000 -6.632 6.437) 9.242 2.440 ( 0.000 -2.794 7.592) 8.090 2.471 ( 0.000 -14.521 8.506) 16.829 2.543 ( 0.000 0.501 8.198) 8.213 2.580 ( 0.000 -3.163 9.642) 10.147 2.659 ( 0.000 3.763 1.812) 4.177 2.726 ( 0.000 -2.584 7.734) 8.154 2.859 ( 0.000 4.713 10.227) 11.261 2.921 ( 0.000 2.178 7.733) 8.034 2.932 ( 0.000 -2.709 6.484) 7.028 2.947 ( 0.000 5.597 -0.733) 5.645 2.961 ( 0.000 -2.914 4.073) 5.007 3.048 ( 0.000 -2.704 -3.924) 4.765 3.054 ( 0.000 3.748 -0.322) 3.762 3.098 ( 0.000 5.621 -0.433) 5.638 3.112 ( 0.000 -3.247 -2.397) 4.036 3.171 ( 0.000 -1.379 -1.054) 1.736 3.257 ( 0.000 8.419 0.025) 8.419 3.276 ( 0.000 2.314 -4.058) 4.671 3.315 ( 0.000 -0.716 -4.585) 4.641 3.347 ( 0.000 0.826 5.047) 5.114 3.360 ( 0.000 -0.296 3.072) 3.087 3.436 ( 0.000 -2.182 -2.012) 2.968 3.445 ( 0.000 -7.441 -2.805) 7.952 3.460 ( 0.000 -1.893 -2.510) 3.144 3.524 ( 0.000 0.160 0.201) 0.257 3.534 ( 0.000 -0.849 0.832) 1.188 3.633 ( 0.000 2.917 -1.912) 3.488 3.657 ( 0.000 -0.052 -2.265) 2.265 3.734 ( 0.000 1.568 -6.636) 6.818 3.747 ( 0.000 3.373 -6.962) 7.736 3.793 ( 0.000 0.040 -3.737) 3.738 3.859 ( 0.000 -3.784 -4.118) 5.593 3.919 ( 0.000 2.054 -2.156) 2.978 3.932 ( 0.000 2.754 2.823) 3.944 3.960 ( 0.000 -1.079 -4.972) 5.087 3.963 ( 0.000 1.315 1.976) 2.373 4.021 ( 0.000 2.381 4.749) 5.312 4.022 ( 0.000 0.055 7.533) 7.533 4.070 ( 0.000 -1.797 6.882) 7.113 4.105 ( 0.000 0.803 2.808) 2.920 4.111 ( 0.000 -4.373 5.279) 6.855 4.113 ( 0.000 -0.917 -0.788) 1.209 4.134 ( 0.000 0.703 2.310) 2.415 4.173 ( 0.000 -2.399 4.531) 5.127 4.225 ( 0.000 2.592 2.386) 3.523 4.249 ( 0.000 5.099 2.741) 5.789 4.285 ( 0.000 0.427 5.593) 5.610 4.287 ( 0.000 -0.548 3.098) 3.146 4.333 ( 0.000 -0.304 2.499) 2.517 4.335 ( 0.000 1.808 2.235) 2.874 4.343 ( 0.000 2.127 -0.168) 2.134 4.458 ( 0.000 0.222 2.840) 2.848 4.480 ( 0.000 -1.077 1.471) 1.823 4.511 ( 0.000 -2.479 -0.294) 2.497 4.513 ( 0.000 -4.231 3.123) 5.259 4.530 ( 0.000 1.582 2.591) 3.035 4.556 ( 0.000 -3.836 3.242) 5.022 4.593 ( 0.000 -4.150 -0.131) 4.152 4.634 ( 0.000 1.120 1.788) 2.109 4.643 ( 0.000 -0.229 4.630) 4.635 4.719 ( 0.000 2.059 2.578) 3.299 4.779 ( 0.000 -3.933 -1.219) 4.118 4.873 ( 0.000 2.622 2.952) 3.948 4.892 ( 0.000 2.804 0.887) 2.941 4.902 ( 0.000 -0.458 2.505) 2.547 4.940 ( 0.000 -1.929 2.185) 2.914 4.973 ( 0.000 1.340 0.223) 1.358 5.005 ( 0.000 -1.253 -0.738) 1.454 5.086 ( 0.000 0.994 -1.215) 1.570 5.090 ( 0.000 0.932 0.132) 0.941 5.111 ( 0.000 1.482 2.193) 2.647 5.118 ( 0.000 1.342 -1.497) 2.010 5.184 ( 0.000 4.314 -3.505) 5.558 5.210 ( 0.000 -0.423 -5.184) 5.201 5.213 ( 0.000 1.330 -2.825) 3.122 5.240 ( 0.000 -0.817 0.286) 0.866 5.291 ( 0.000 2.718 -0.883) 2.857 5.295 ( 0.000 -0.611 -2.790) 2.856 5.355 ( 0.000 -4.862 -3.523) 6.005 5.386 ( 0.000 -6.951 -2.667) 7.445 5.543 ( 0.000 0.821 -4.002) 4.085 5.550 ( 0.000 -0.223 -5.156) 5.161 5.619 ( 0.000 1.307 -6.233) 6.369 5.660 ( 0.000 -2.838 -4.589) 5.396 5.755 ( 0.000 7.798 2.905) 8.322 5.782 ( 0.000 2.139 -2.703) 3.446 5.839 ( 0.000 0.185 -8.874) 8.875 5.952 ( 0.000 -8.146 -2.664) 8.570 6.563 ( 0.000 0.365 -1.444) 1.489 6.573 ( 0.000 -0.532 -1.114) 1.235 7.746 ( 0.000 0.889 -1.154) 1.457 7.758 ( 0.000 -0.335 -1.571) 1.607 ======================= Grid point 36 (17/42) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 6.774 4.507 17.666) 19.450 1.056 ( 7.047 5.030 17.269) 19.318 1.156 ( 4.117 -8.622 12.357) 15.620 1.221 ( 3.501 -8.696 14.122) 16.951 1.356 ( -3.515 1.605 11.945) 12.555 1.384 ( -2.209 -1.951 11.618) 11.986 1.419 ( -8.775 3.970 10.835) 14.497 1.516 ( -7.464 -1.385 7.768) 10.861 1.529 ( -8.244 -0.420 7.339) 11.046 1.624 ( -7.653 -6.123 8.736) 13.130 1.690 ( -2.584 6.440 6.657) 9.616 1.707 ( -3.738 3.837 5.215) 7.476 1.779 ( 2.960 0.100 6.284) 6.947 1.783 ( 2.065 1.476 4.921) 5.537 1.880 ( 1.517 -2.800 5.290) 6.175 1.905 ( 4.695 3.171 7.999) 9.802 1.940 ( 4.134 5.662 12.844) 14.632 1.993 ( 8.838 8.300 14.118) 18.610 2.065 ( 6.603 3.175 8.963) 11.576 2.108 ( 5.276 -1.758 7.504) 9.340 2.151 ( 3.011 -2.192 2.898) 4.719 2.173 ( 1.178 4.904 7.415) 8.968 2.248 ( 2.261 -6.170 7.602) 10.048 2.273 ( 1.645 2.331 5.373) 6.084 2.295 ( 1.442 -2.495 8.955) 9.407 2.352 ( 0.111 0.738 9.181) 9.212 2.370 ( -1.780 -4.386 -2.933) 5.569 2.394 ( -0.695 0.160 14.607) 14.625 2.442 ( 0.002 -4.665 7.034) 8.440 2.486 ( -0.961 -9.944 12.592) 16.074 2.537 ( -0.371 -1.787 6.126) 6.392 2.560 ( -0.758 -3.937 7.916) 8.873 2.612 ( -4.790 3.033 3.007) 6.418 2.633 ( -9.028 2.517 12.192) 15.378 2.736 ( -12.302 -1.756 2.717) 12.721 2.786 ( -8.606 -4.925 11.863) 15.461 2.924 ( 1.901 5.784 4.522) 7.584 2.985 ( 2.951 0.762 3.982) 5.015 3.018 ( -2.597 4.348 0.760) 5.121 3.041 ( 0.327 0.703 -0.525) 0.936 3.071 ( 4.004 -1.006 0.558) 4.166 3.086 ( 0.687 -0.036 -1.592) 1.735 3.139 ( 0.371 -1.292 -0.145) 1.352 3.165 ( -1.161 -2.543 -0.477) 2.836 3.224 ( -0.962 5.401 -0.965) 5.570 3.283 ( -3.178 -0.322 -1.535) 3.544 3.322 ( 3.127 3.783 -3.410) 5.976 3.359 ( 2.127 1.979 -1.387) 3.219 3.410 ( 0.984 0.916 -1.295) 1.866 3.428 ( 0.326 -3.160 -2.223) 3.878 3.476 ( 2.803 -1.401 -1.916) 3.673 3.499 ( 2.766 -2.848 -2.416) 4.647 3.514 ( -0.743 -1.071 -0.008) 1.304 3.521 ( -0.400 -1.222 1.389) 1.893 3.660 ( 2.481 2.936 -2.402) 4.533 3.696 ( 3.023 -1.290 -3.521) 4.817 3.750 ( 0.865 2.236 -6.564) 6.988 3.763 ( 2.207 2.212 -6.725) 7.416 3.812 ( 1.364 1.855 -1.993) 3.045 3.864 ( 1.097 -0.861 -1.145) 1.804 3.884 ( -1.249 1.510 -2.783) 3.404 3.925 ( -0.549 -0.685 -0.161) 0.893 3.971 ( 0.018 1.346 0.717) 1.525 3.996 ( 0.452 0.291 0.548) 0.768 4.022 ( 1.162 -0.318 2.655) 2.916 4.027 ( -1.568 0.413 3.394) 3.762 4.064 ( -3.049 2.383 0.802) 3.953 4.078 ( 0.306 -2.456 5.072) 5.644 4.089 ( 0.453 2.051 5.790) 6.159 4.123 ( 0.246 -3.013 8.586) 9.102 4.143 ( -0.941 -0.890 3.943) 4.150 4.162 ( 0.248 -2.594 2.020) 3.297 4.209 ( -0.659 2.040 1.520) 2.628 4.254 ( -0.608 2.821 2.354) 3.724 4.264 ( -0.589 -0.601 1.316) 1.562 4.287 ( -1.028 -1.896 4.209) 4.730 4.299 ( -0.387 1.635 1.715) 2.401 4.350 ( 1.264 1.846 0.791) 2.373 4.372 ( 1.640 0.978 4.284) 4.691 4.442 ( -2.626 -2.178 1.940) 3.925 4.471 ( 1.271 -2.276 2.490) 3.605 4.503 ( -1.070 -1.828 2.883) 3.577 4.530 ( -0.250 -1.771 -0.793) 1.957 4.549 ( -0.146 -1.028 4.902) 5.011 4.564 ( 2.306 -0.121 1.709) 2.872 4.605 ( 0.968 -2.866 1.424) 3.343 4.658 ( 3.086 0.869 2.489) 4.059 4.678 ( 2.592 -0.460 4.845) 5.514 4.734 ( 1.473 1.378 1.624) 2.590 4.780 ( 0.465 -2.605 -1.629) 3.107 4.852 ( -1.446 2.430 4.154) 5.025 4.875 ( -2.365 0.615 1.028) 2.651 4.898 ( 0.274 2.642 1.656) 3.130 4.944 ( 0.350 -1.327 0.235) 1.393 4.969 ( -0.417 0.780 -0.251) 0.919 4.986 ( -2.150 -0.129 -0.493) 2.209 5.033 ( -4.065 1.460 -1.247) 4.496 5.054 ( -3.411 0.650 0.812) 3.566 5.095 ( -0.267 -0.025 1.126) 1.157 5.126 ( -0.551 -1.902 -1.417) 2.435 5.192 ( -0.130 0.883 -3.308) 3.427 5.198 ( -1.704 -0.029 -1.808) 2.485 5.213 ( 1.100 3.737 -1.856) 4.315 5.254 ( 0.729 0.515 -0.193) 0.913 5.293 ( 1.035 3.324 -2.814) 4.477 5.313 ( 1.248 -0.205 -1.350) 1.850 5.362 ( 0.567 -5.085 -3.757) 6.348 5.387 ( 0.113 -6.343 -4.327) 7.679 5.546 ( 0.393 1.155 -4.782) 4.935 5.568 ( 0.627 -0.506 -4.897) 4.963 5.625 ( 1.093 1.419 -3.877) 4.270 5.654 ( 0.141 -1.362 -5.242) 5.418 5.762 ( 0.469 5.853 1.209) 5.995 5.777 ( -0.444 2.777 -1.693) 3.282 5.843 ( 0.365 -0.939 -8.010) 8.074 5.918 ( -3.303 -6.161 -2.594) 7.456 6.566 ( 0.271 0.181 -1.477) 1.512 6.573 ( -0.018 -0.474 -1.264) 1.350 7.747 ( 0.121 0.660 -1.094) 1.283 7.756 ( -0.227 -0.272 -1.477) 1.519 ======================= Grid point 37 (18/42) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -8.195 3.715 13.617) 16.322 1.136 ( 8.195 3.715 13.617) 16.322 1.211 ( -9.443 5.537 13.708) 17.542 1.211 ( 9.443 5.537 13.708) 17.542 1.339 ( -6.923 -6.669 11.785) 15.208 1.339 ( 6.923 -6.669 11.785) 15.208 1.351 ( -3.346 -4.985 11.729) 13.176 1.351 ( 3.346 -4.985 11.729) 13.176 1.503 ( -3.802 -4.545 9.748) 11.408 1.503 ( 3.802 -4.545 9.748) 11.408 1.665 ( -0.611 6.714 5.377) 8.624 1.665 ( 0.611 6.714 5.377) 8.624 1.802 ( -1.291 -4.419 4.309) 6.306 1.802 ( 1.291 -4.419 4.309) 6.306 1.923 ( -2.636 3.614 4.431) 6.296 1.923 ( 2.636 3.614 4.431) 6.296 2.037 ( -6.022 8.816 6.088) 12.290 2.037 ( 6.022 8.816 6.088) 12.290 2.157 ( -4.724 1.631 14.602) 15.434 2.157 ( 4.724 1.631 14.602) 15.434 2.215 ( -2.740 -2.445 4.226) 5.598 2.215 ( 2.740 -2.445 4.226) 5.598 2.277 ( -4.237 0.026 7.856) 8.926 2.277 ( 4.237 0.026 7.856) 8.926 2.321 ( -6.830 1.250 16.060) 17.497 2.321 ( 6.830 1.250 16.060) 17.497 2.395 ( -1.226 -0.123 3.119) 3.354 2.395 ( 1.226 -0.123 3.119) 3.354 2.432 ( -1.824 -3.208 7.114) 8.014 2.432 ( 1.824 -3.208 7.114) 8.014 2.523 ( -1.487 0.128 6.990) 7.148 2.523 ( 1.487 0.128 6.990) 7.148 2.566 ( -5.020 -2.193 4.827) 7.302 2.566 ( 5.020 -2.193 4.827) 7.302 2.634 ( -6.758 -9.519 12.134) 16.838 2.634 ( 6.758 -9.519 12.134) 16.838 2.966 ( -2.596 6.163 2.862) 7.274 2.966 ( 2.596 6.163 2.862) 7.274 3.033 ( -1.400 0.385 1.607) 2.166 3.033 ( 1.400 0.385 1.607) 2.166 3.110 ( -1.946 -1.647 -0.244) 2.561 3.110 ( 1.946 -1.647 -0.244) 2.561 3.138 ( -2.066 -1.858 -0.803) 2.892 3.138 ( 2.066 -1.858 -0.803) 2.892 3.233 ( -1.796 2.072 -0.874) 2.878 3.233 ( 1.796 2.072 -0.874) 2.878 3.369 ( -1.605 2.949 -4.046) 5.258 3.369 ( 1.605 2.949 -4.046) 5.258 3.431 ( -1.606 0.593 -2.293) 2.862 3.431 ( 1.606 0.593 -2.293) 2.862 3.478 ( -1.363 -0.691 1.271) 1.988 3.478 ( 1.363 -0.691 1.271) 1.988 3.543 ( -0.189 -2.810 -2.458) 3.738 3.543 ( 0.189 -2.810 -2.458) 3.738 3.706 ( -2.132 2.271 -4.776) 5.702 3.706 ( 2.132 2.271 -4.776) 5.702 3.779 ( -2.007 -0.421 -4.861) 5.276 3.779 ( 2.007 -0.421 -4.861) 5.276 3.845 ( -3.384 1.987 -2.868) 4.860 3.845 ( 3.384 1.987 -2.868) 4.860 3.916 ( -3.464 2.032 -1.315) 4.226 3.916 ( 3.464 2.032 -1.315) 4.226 3.949 ( -2.886 2.225 0.296) 3.656 3.949 ( 2.886 2.225 0.296) 3.656 4.023 ( -1.227 -0.765 5.387) 5.578 4.023 ( 1.227 -0.765 5.387) 5.578 4.071 ( -1.081 -0.918 3.744) 4.004 4.071 ( 1.081 -0.918 3.744) 4.004 4.119 ( -1.140 -2.353 6.533) 7.037 4.119 ( 1.140 -2.353 6.533) 7.037 4.140 ( -1.427 -1.974 2.839) 3.740 4.140 ( 1.427 -1.974 2.839) 3.740 4.223 ( -1.797 1.528 1.470) 2.780 4.223 ( 1.797 1.528 1.470) 2.780 4.260 ( -0.852 -1.140 0.985) 1.730 4.260 ( 0.852 -1.140 0.985) 1.730 4.343 ( -2.472 2.819 1.892) 4.200 4.343 ( 2.472 2.819 1.892) 4.200 4.407 ( -1.826 -2.841 4.482) 5.612 4.407 ( 1.826 -2.841 4.482) 5.612 4.501 ( -1.737 -0.171 -0.720) 1.888 4.501 ( 1.737 -0.171 -0.720) 1.888 4.514 ( -2.833 -1.425 4.592) 5.580 4.514 ( 2.833 -1.425 4.592) 5.580 4.604 ( -1.363 -0.530 2.225) 2.663 4.604 ( 1.363 -0.530 2.225) 2.663 4.695 ( -0.506 -1.983 4.938) 5.346 4.695 ( 0.506 -1.983 4.938) 5.346 4.782 ( -2.140 1.731 -0.055) 2.753 4.782 ( 2.140 1.731 -0.055) 2.753 4.840 ( -0.917 0.837 2.379) 2.683 4.840 ( 0.917 0.837 2.379) 2.683 4.920 ( -2.745 3.739 -1.238) 4.801 4.920 ( 2.745 3.739 -1.238) 4.801 4.961 ( -0.477 -0.675 -0.701) 1.084 4.961 ( 0.477 -0.675 -0.701) 1.084 5.003 ( -1.271 -0.931 0.440) 1.635 5.003 ( 1.271 -0.931 0.440) 1.635 5.106 ( -1.421 -2.379 0.939) 2.926 5.106 ( 1.421 -2.379 0.939) 2.926 5.181 ( -0.321 1.160 -2.251) 2.553 5.181 ( 0.321 1.160 -2.251) 2.553 5.243 ( -1.494 1.986 -0.990) 2.675 5.243 ( 1.494 1.986 -0.990) 2.675 5.320 ( -0.834 1.761 -1.516) 2.469 5.320 ( 0.834 1.761 -1.516) 2.469 5.377 ( -1.133 -5.292 -5.154) 7.474 5.377 ( 1.133 -5.292 -5.154) 7.474 5.558 ( -0.982 0.426 -4.745) 4.864 5.558 ( 0.982 0.426 -4.745) 4.864 5.654 ( -1.066 0.130 -4.170) 4.306 5.654 ( 1.066 0.130 -4.170) 4.306 5.768 ( -0.422 4.155 -0.939) 4.281 5.768 ( 0.422 4.155 -0.939) 4.281 5.862 ( -2.260 -3.265 -4.465) 5.975 5.862 ( 2.260 -3.265 -4.465) 5.975 6.571 ( -0.228 -0.211 -1.479) 1.511 6.571 ( 0.228 -0.211 -1.479) 1.511 7.751 ( -0.318 0.123 -1.204) 1.251 7.751 ( 0.318 0.123 -1.204) 1.251 ======================= Grid point 45 (19/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 0.000 17.314) 17.314 1.344 ( 0.000 0.000 18.195) 18.195 1.514 ( 0.000 0.000 10.445) 10.445 1.545 ( 0.000 0.000 7.604) 7.604 1.556 ( 0.000 0.000 9.717) 9.717 1.612 ( 0.000 0.000 8.901) 8.901 1.662 ( 0.000 0.000 8.150) 8.150 1.677 ( 0.000 0.000 1.323) 1.323 1.682 ( 0.000 0.000 3.296) 3.296 1.722 ( 0.000 0.000 6.790) 6.790 1.815 ( 0.000 0.000 9.526) 9.526 1.867 ( 0.000 0.000 12.356) 12.356 1.912 ( 0.000 0.000 7.978) 7.978 2.011 ( 0.000 0.000 -3.921) 3.921 2.012 ( 0.000 0.000 8.440) 8.440 2.038 ( 0.000 0.000 4.540) 4.540 2.079 ( 0.000 0.000 1.496) 1.496 2.079 ( 0.000 0.000 4.183) 4.183 2.097 ( 0.000 0.000 8.601) 8.601 2.171 ( 0.000 0.000 7.616) 7.616 2.179 ( 0.000 0.000 -0.164) 0.164 2.292 ( 0.000 0.000 5.635) 5.635 2.304 ( 0.000 0.000 5.699) 5.699 2.305 ( 0.000 0.000 -3.621) 3.621 2.354 ( 0.000 0.000 26.802) 26.802 2.478 ( 0.000 0.000 -2.271) 2.271 2.565 ( 0.000 0.000 2.098) 2.098 2.611 ( 0.000 0.000 -2.104) 2.104 2.685 ( 0.000 0.000 16.779) 16.779 2.699 ( 0.000 0.000 2.703) 2.703 2.708 ( 0.000 0.000 7.245) 7.245 2.852 ( 0.000 0.000 9.056) 9.056 2.856 ( 0.000 0.000 -4.528) 4.528 2.875 ( 0.000 0.000 14.469) 14.469 2.970 ( 0.000 0.000 -1.768) 1.768 3.008 ( 0.000 0.000 3.515) 3.515 3.019 ( 0.000 0.000 -3.211) 3.211 3.034 ( 0.000 0.000 1.279) 1.279 3.061 ( 0.000 0.000 7.967) 7.967 3.077 ( 0.000 0.000 11.591) 11.591 3.107 ( 0.000 0.000 5.623) 5.623 3.123 ( 0.000 0.000 7.469) 7.469 3.141 ( 0.000 0.000 1.559) 1.559 3.143 ( 0.000 0.000 -1.121) 1.121 3.147 ( 0.000 0.000 14.386) 14.386 3.213 ( 0.000 0.000 3.206) 3.206 3.229 ( 0.000 0.000 -2.781) 2.781 3.401 ( 0.000 0.000 -1.127) 1.127 3.471 ( 0.000 0.000 1.166) 1.166 3.475 ( 0.000 0.000 -6.913) 6.913 3.477 ( 0.000 0.000 5.224) 5.224 3.488 ( 0.000 0.000 -3.002) 3.002 3.489 ( 0.000 0.000 -6.884) 6.884 3.509 ( 0.000 0.000 8.184) 8.184 3.571 ( 0.000 0.000 -0.492) 0.492 3.577 ( 0.000 0.000 -4.416) 4.416 3.630 ( 0.000 0.000 2.117) 2.117 3.689 ( 0.000 0.000 5.349) 5.349 3.762 ( 0.000 0.000 0.965) 0.965 3.797 ( 0.000 0.000 -1.483) 1.483 3.883 ( 0.000 0.000 -2.830) 2.830 3.889 ( 0.000 0.000 -2.144) 2.144 3.935 ( 0.000 0.000 0.541) 0.541 3.970 ( 0.000 0.000 2.728) 2.728 4.010 ( 0.000 0.000 -4.872) 4.872 4.076 ( 0.000 0.000 1.178) 1.178 4.133 ( 0.000 0.000 -3.122) 3.122 4.149 ( 0.000 0.000 8.328) 8.328 4.188 ( 0.000 0.000 4.387) 4.387 4.209 ( 0.000 0.000 -2.291) 2.291 4.229 ( 0.000 0.000 0.266) 0.266 4.231 ( 0.000 0.000 7.446) 7.446 4.263 ( 0.000 0.000 0.926) 0.926 4.271 ( 0.000 0.000 2.785) 2.785 4.285 ( 0.000 0.000 -0.323) 0.323 4.311 ( 0.000 0.000 3.605) 3.605 4.368 ( 0.000 0.000 0.756) 0.756 4.423 ( 0.000 0.000 7.797) 7.797 4.454 ( 0.000 0.000 5.239) 5.239 4.474 ( 0.000 0.000 -0.544) 0.544 4.511 ( 0.000 0.000 -4.149) 4.149 4.534 ( 0.000 0.000 -0.012) 0.012 4.551 ( 0.000 0.000 -0.885) 0.885 4.564 ( 0.000 0.000 -1.061) 1.061 4.655 ( 0.000 0.000 4.184) 4.184 4.665 ( 0.000 0.000 0.551) 0.551 4.692 ( 0.000 0.000 3.436) 3.436 4.697 ( 0.000 0.000 2.049) 2.049 4.804 ( 0.000 0.000 -1.879) 1.879 4.813 ( 0.000 0.000 3.004) 3.004 4.840 ( 0.000 0.000 1.242) 1.242 4.849 ( 0.000 0.000 0.774) 0.774 4.925 ( 0.000 0.000 -1.780) 1.780 4.940 ( 0.000 0.000 -4.340) 4.340 4.947 ( 0.000 0.000 1.739) 1.739 5.037 ( 0.000 0.000 -0.761) 0.761 5.040 ( 0.000 0.000 2.814) 2.814 5.063 ( 0.000 0.000 -5.515) 5.515 5.078 ( 0.000 0.000 0.893) 0.893 5.088 ( 0.000 0.000 0.300) 0.300 5.103 ( 0.000 0.000 0.239) 0.239 5.146 ( 0.000 0.000 -1.327) 1.327 5.185 ( 0.000 0.000 2.887) 2.887 5.242 ( 0.000 0.000 0.197) 0.197 5.243 ( 0.000 0.000 -2.988) 2.988 5.267 ( 0.000 0.000 -2.118) 2.118 5.313 ( 0.000 0.000 -3.998) 3.998 5.365 ( 0.000 0.000 -6.338) 6.338 5.450 ( 0.000 0.000 -3.351) 3.351 5.453 ( 0.000 0.000 -6.976) 6.976 5.517 ( 0.000 0.000 -6.067) 6.067 5.579 ( 0.000 0.000 2.128) 2.128 5.585 ( 0.000 0.000 -6.575) 6.575 5.704 ( 0.000 0.000 -0.587) 0.587 5.858 ( 0.000 0.000 4.150) 4.150 6.005 ( 0.000 0.000 -1.969) 1.969 6.531 ( 0.000 0.000 -1.308) 1.308 6.561 ( 0.000 0.000 -0.892) 0.892 7.725 ( 0.000 0.000 -0.415) 0.415 7.733 ( 0.000 0.000 -1.043) 1.043 ======================= Grid point 46 (20/42) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 3.283 0.000 16.565) 16.887 1.365 ( 2.808 0.000 17.204) 17.432 1.517 ( -3.757 0.000 10.294) 10.958 1.531 ( -0.289 0.000 11.152) 11.156 1.566 ( -1.190 0.000 8.627) 8.709 1.581 ( 2.286 0.000 9.312) 9.588 1.647 ( -2.571 0.000 6.489) 6.980 1.659 ( -1.734 0.000 3.282) 3.712 1.706 ( -0.628 0.000 7.620) 7.646 1.731 ( 4.244 0.000 5.868) 7.242 1.777 ( -1.448 0.000 9.633) 9.741 1.799 ( -6.850 0.000 7.508) 10.164 1.916 ( 2.131 0.000 6.984) 7.302 1.960 ( -3.805 0.000 5.025) 6.303 1.981 ( -6.786 0.000 3.092) 7.457 1.992 ( -4.525 0.000 1.766) 4.857 2.065 ( 0.313 0.000 8.132) 8.138 2.068 ( -0.876 0.000 4.841) 4.920 2.191 ( 9.606 0.000 1.198) 9.681 2.200 ( 2.197 0.000 1.059) 2.439 2.235 ( 7.101 0.000 6.060) 9.336 2.334 ( 0.358 0.000 0.423) 0.554 2.339 ( 5.055 0.000 1.991) 5.433 2.379 ( 3.895 0.000 3.131) 4.998 2.441 ( 7.763 0.000 21.378) 22.744 2.456 ( 1.108 0.000 5.098) 5.217 2.542 ( -6.398 0.000 -2.008) 6.705 2.590 ( 1.257 0.000 2.650) 2.933 2.633 ( -5.699 0.000 -1.540) 5.903 2.669 ( -3.130 0.000 9.446) 9.951 2.687 ( -0.622 0.000 13.632) 13.646 2.800 ( -3.721 0.000 8.480) 9.260 2.811 ( -2.869 0.000 9.355) 9.785 2.882 ( -2.238 0.000 1.463) 2.674 2.923 ( -4.388 0.000 1.181) 4.545 2.937 ( -5.679 0.000 12.646) 13.863 3.041 ( 1.204 0.000 -0.376) 1.261 3.049 ( 1.347 0.000 1.354) 1.910 3.069 ( -0.459 0.000 7.287) 7.302 3.098 ( 1.526 0.000 5.362) 5.575 3.124 ( 0.311 0.000 1.990) 2.014 3.126 ( 0.719 0.000 1.947) 2.076 3.145 ( -0.235 0.000 7.318) 7.322 3.146 ( 0.860 0.000 10.867) 10.901 3.192 ( 5.257 0.000 6.277) 8.187 3.250 ( 2.444 0.000 -2.591) 3.562 3.253 ( 4.034 0.000 4.037) 5.707 3.384 ( -4.780 0.000 3.451) 5.896 3.430 ( -0.348 0.000 0.917) 0.981 3.440 ( -2.592 0.000 -1.271) 2.887 3.487 ( 0.538 0.000 2.281) 2.343 3.504 ( 2.809 0.000 -0.109) 2.812 3.512 ( 1.709 0.000 -4.647) 4.952 3.523 ( 2.600 0.000 -5.800) 6.356 3.577 ( -0.155 0.000 -3.811) 3.814 3.606 ( -2.142 0.000 1.826) 2.815 3.646 ( 2.922 0.000 -1.288) 3.193 3.670 ( -1.662 0.000 2.364) 2.890 3.763 ( 0.053 0.000 -0.653) 0.655 3.771 ( -1.566 0.000 -3.613) 3.938 3.884 ( -1.963 0.000 1.746) 2.627 3.902 ( -0.279 0.000 0.517) 0.587 3.918 ( 2.467 0.000 -1.030) 2.674 4.013 ( 2.365 0.000 0.082) 2.366 4.039 ( 2.264 0.000 -4.041) 4.632 4.056 ( -1.813 0.000 1.872) 2.606 4.143 ( 0.214 0.000 -1.045) 1.066 4.153 ( 2.311 0.000 6.812) 7.194 4.154 ( -3.948 0.000 1.094) 4.097 4.196 ( 0.338 0.000 3.007) 3.025 4.218 ( -1.738 0.000 -2.707) 3.217 4.229 ( -2.276 0.000 -0.992) 2.483 4.259 ( 0.482 0.000 4.643) 4.668 4.259 ( 2.694 0.000 5.086) 5.755 4.309 ( 1.068 0.000 1.057) 1.502 4.343 ( 0.665 0.000 3.969) 4.025 4.345 ( -0.798 0.000 1.880) 2.042 4.405 ( -2.055 0.000 6.597) 6.910 4.455 ( 0.305 0.000 2.590) 2.608 4.472 ( -1.258 0.000 2.148) 2.489 4.486 ( -2.358 0.000 -0.225) 2.369 4.535 ( -0.008 0.000 -6.397) 6.397 4.562 ( 4.299 0.000 -1.080) 4.433 4.644 ( 4.914 0.000 2.762) 5.637 4.666 ( 0.376 0.000 0.156) 0.407 4.667 ( 1.109 0.000 3.553) 3.722 4.697 ( -0.482 0.000 1.412) 1.492 4.704 ( 0.436 0.000 2.127) 2.171 4.789 ( -0.853 0.000 0.224) 0.882 4.815 ( -0.107 0.000 1.747) 1.750 4.827 ( -1.227 0.000 -0.159) 1.237 4.838 ( -0.070 0.000 -0.146) 0.161 4.918 ( -0.850 0.000 -0.328) 0.911 4.926 ( -2.060 0.000 1.509) 2.554 4.942 ( -0.411 0.000 -0.892) 0.982 4.987 ( -2.761 0.000 2.457) 3.696 5.035 ( -1.837 0.000 -1.439) 2.334 5.043 ( -1.303 0.000 1.502) 1.988 5.081 ( -0.271 0.000 -3.341) 3.352 5.089 ( -0.141 0.000 -1.958) 1.963 5.108 ( 0.633 0.000 -0.936) 1.130 5.150 ( -0.426 0.000 -1.209) 1.282 5.212 ( 2.544 0.000 2.293) 3.425 5.228 ( -0.753 0.000 -1.642) 1.806 5.232 ( 0.105 0.000 -0.509) 0.520 5.282 ( 0.976 0.000 -1.837) 2.080 5.327 ( 0.935 0.000 -4.160) 4.263 5.366 ( -0.651 0.000 -6.130) 6.164 5.458 ( 1.212 0.000 -2.652) 2.916 5.482 ( 2.646 0.000 -6.829) 7.324 5.523 ( 1.142 0.000 -5.277) 5.399 5.555 ( -2.349 0.000 1.350) 2.709 5.607 ( 1.820 0.000 -6.180) 6.443 5.690 ( -1.634 0.000 -1.228) 2.045 5.870 ( 1.355 0.000 3.725) 3.964 5.972 ( -3.325 0.000 -0.629) 3.384 6.536 ( 0.518 0.000 -1.311) 1.409 6.557 ( -0.433 0.000 -1.024) 1.112 7.726 ( 0.165 0.000 -0.510) 0.536 7.732 ( -0.097 0.000 -0.972) 0.977 ======================= Grid point 47 (21/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -5.085 0.000 14.349) 15.223 1.426 ( 5.085 0.000 14.349) 15.223 1.450 ( -5.729 0.000 14.244) 15.353 1.450 ( 5.729 0.000 14.244) 15.353 1.601 ( -1.677 0.000 8.350) 8.516 1.601 ( 1.677 0.000 8.350) 8.516 1.625 ( -0.721 0.000 6.677) 6.716 1.625 ( 0.721 0.000 6.677) 6.716 1.711 ( -2.592 0.000 8.849) 9.220 1.711 ( 2.592 0.000 8.849) 9.220 1.805 ( -0.989 0.000 4.443) 4.552 1.805 ( 0.989 0.000 4.443) 4.552 1.858 ( -0.947 0.000 4.417) 4.518 1.858 ( 0.947 0.000 4.417) 4.518 1.964 ( -1.204 0.000 4.693) 4.845 1.964 ( 1.204 0.000 4.693) 4.845 2.068 ( -0.445 0.000 7.212) 7.225 2.068 ( 0.445 0.000 7.212) 7.225 2.256 ( -3.383 0.000 -0.210) 3.390 2.256 ( 3.383 0.000 -0.210) 3.390 2.360 ( -4.369 0.000 1.380) 4.581 2.360 ( 4.369 0.000 1.380) 4.581 2.379 ( -8.284 0.000 0.400) 8.293 2.379 ( 8.284 0.000 0.400) 8.293 2.471 ( -4.767 0.000 4.558) 6.595 2.471 ( 4.767 0.000 4.558) 6.595 2.552 ( -0.098 0.000 4.416) 4.417 2.552 ( 0.098 0.000 4.416) 4.417 2.621 ( -1.652 0.000 6.522) 6.728 2.621 ( 1.652 0.000 6.522) 6.728 2.724 ( -7.637 0.000 17.031) 18.665 2.724 ( 7.637 0.000 17.031) 18.665 2.788 ( -2.976 0.000 13.595) 13.917 2.788 ( 2.976 0.000 13.595) 13.917 2.878 ( -0.428 0.000 0.218) 0.480 2.878 ( 0.428 0.000 0.218) 0.480 3.069 ( -0.543 0.000 4.692) 4.724 3.069 ( 0.543 0.000 4.692) 4.724 3.086 ( -2.574 0.000 2.339) 3.479 3.086 ( 2.574 0.000 2.339) 3.479 3.123 ( -0.099 0.000 2.810) 2.812 3.123 ( 0.099 0.000 2.810) 2.812 3.153 ( -0.220 0.000 6.601) 6.605 3.153 ( 0.220 0.000 6.601) 6.605 3.277 ( -1.775 0.000 4.564) 4.897 3.277 ( 1.775 0.000 4.564) 4.897 3.311 ( -2.744 0.000 1.857) 3.313 3.311 ( 2.744 0.000 1.857) 3.313 3.411 ( -0.701 0.000 1.438) 1.599 3.411 ( 0.701 0.000 1.438) 1.599 3.515 ( -1.550 0.000 0.732) 1.714 3.515 ( 1.550 0.000 0.732) 1.714 3.555 ( -2.093 0.000 -4.208) 4.700 3.555 ( 2.093 0.000 -4.208) 4.700 3.570 ( -1.899 0.000 -0.120) 1.902 3.570 ( 1.899 0.000 -0.120) 1.902 3.657 ( -0.417 0.000 -4.634) 4.653 3.657 ( 0.417 0.000 -4.634) 4.653 3.760 ( -0.148 0.000 -2.580) 2.584 3.760 ( 0.148 0.000 -2.580) 2.584 3.880 ( -1.242 0.000 1.046) 1.624 3.880 ( 1.242 0.000 1.046) 1.624 3.972 ( -4.258 0.000 2.895) 5.149 3.972 ( 4.258 0.000 2.895) 5.149 4.072 ( -3.769 0.000 -0.806) 3.855 4.072 ( 3.769 0.000 -0.806) 3.855 4.121 ( -2.904 0.000 -2.062) 3.562 4.121 ( 2.904 0.000 -2.062) 3.562 4.189 ( -1.294 0.000 -1.344) 1.866 4.189 ( 1.294 0.000 -1.344) 1.866 4.209 ( -0.603 0.000 3.975) 4.020 4.209 ( 0.603 0.000 3.975) 4.020 4.287 ( -1.527 0.000 5.406) 5.618 4.287 ( 1.527 0.000 5.406) 5.618 4.324 ( -0.786 0.000 2.088) 2.231 4.324 ( 0.786 0.000 2.088) 2.231 4.355 ( -2.320 0.000 3.664) 4.337 4.355 ( 2.320 0.000 3.664) 4.337 4.461 ( -0.534 0.000 -1.252) 1.361 4.461 ( 0.534 0.000 -1.252) 1.361 4.495 ( -3.558 0.000 1.520) 3.869 4.495 ( 3.558 0.000 1.520) 3.869 4.650 ( -4.464 0.000 -1.050) 4.586 4.650 ( 4.464 0.000 -1.050) 4.586 4.674 ( -0.385 0.000 1.292) 1.348 4.674 ( 0.385 0.000 1.292) 1.348 4.705 ( -0.789 0.000 2.355) 2.484 4.705 ( 0.789 0.000 2.355) 2.484 4.795 ( -1.058 0.000 -0.987) 1.447 4.795 ( 1.058 0.000 -0.987) 1.447 4.843 ( -2.813 0.000 1.968) 3.433 4.843 ( 2.813 0.000 1.968) 3.433 4.889 ( -1.013 0.000 0.770) 1.273 4.889 ( 1.013 0.000 0.770) 1.273 4.949 ( -1.455 0.000 2.643) 3.017 4.949 ( 1.455 0.000 2.643) 3.017 5.023 ( -0.390 0.000 0.515) 0.646 5.023 ( 0.390 0.000 0.515) 0.646 5.082 ( -0.495 0.000 -3.724) 3.757 5.082 ( 0.495 0.000 -3.724) 3.757 5.128 ( -1.593 0.000 -2.420) 2.898 5.128 ( 1.593 0.000 -2.420) 2.898 5.219 ( -0.287 0.000 0.340) 0.445 5.219 ( 0.287 0.000 0.340) 0.445 5.281 ( -2.052 0.000 -0.019) 2.052 5.281 ( 2.052 0.000 -0.019) 2.052 5.343 ( -1.316 0.000 -5.204) 5.368 5.343 ( 1.316 0.000 -5.204) 5.368 5.494 ( -2.243 0.000 -1.461) 2.676 5.494 ( 2.243 0.000 -1.461) 2.676 5.534 ( -0.540 0.000 -5.737) 5.762 5.534 ( 0.540 0.000 -5.737) 5.762 5.648 ( -2.749 0.000 -3.292) 4.289 5.648 ( 2.749 0.000 -3.292) 4.289 5.909 ( -3.126 0.000 2.053) 3.740 5.909 ( 3.126 0.000 2.053) 3.740 6.547 ( -0.669 0.000 -1.241) 1.410 6.547 ( 0.669 0.000 -1.241) 1.410 7.730 ( -0.204 0.000 -0.750) 0.777 7.730 ( 0.204 0.000 -0.750) 0.777 ======================= Grid point 50 (22/42) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 0.000 0.321 17.093) 17.096 1.349 ( 0.000 -2.185 15.960) 16.108 1.417 ( 0.000 0.424 14.418) 14.424 1.493 ( 0.000 -5.165 13.365) 14.329 1.601 ( 0.000 -0.036 8.937) 8.937 1.611 ( 0.000 -0.883 10.623) 10.660 1.672 ( 0.000 -0.387 1.828) 1.868 1.672 ( 0.000 -0.537 3.262) 3.306 1.724 ( 0.000 8.628 5.872) 10.437 1.796 ( 0.000 5.398 5.124) 7.442 1.873 ( 0.000 -3.199 6.307) 7.072 1.881 ( 0.000 0.247 5.564) 5.569 1.943 ( 0.000 1.630 6.642) 6.839 1.967 ( 0.000 0.235 8.878) 8.881 1.990 ( 0.000 -2.493 8.639) 8.992 2.010 ( 0.000 -2.039 3.217) 3.809 2.052 ( 0.000 2.309 7.348) 7.702 2.065 ( 0.000 -0.035 4.074) 4.074 2.097 ( 0.000 -1.608 3.637) 3.977 2.148 ( 0.000 5.294 -0.831) 5.359 2.205 ( 0.000 -7.320 2.943) 7.890 2.264 ( 0.000 -2.158 -0.398) 2.195 2.298 ( 0.000 1.150 8.050) 8.132 2.328 ( 0.000 -1.627 -0.049) 1.628 2.394 ( 0.000 3.549 1.996) 4.071 2.516 ( 0.000 -4.527 4.860) 6.642 2.534 ( 0.000 11.711 20.225) 23.371 2.656 ( 0.000 -2.245 4.759) 5.262 2.674 ( 0.000 -0.582 10.909) 10.924 2.690 ( 0.000 4.394 0.159) 4.397 2.772 ( 0.000 -1.597 12.104) 12.209 2.781 ( 0.000 -0.926 5.489) 5.567 2.798 ( 0.000 -5.626 2.222) 6.049 2.828 ( 0.000 -4.083 14.952) 15.500 2.906 ( 0.000 -3.489 5.785) 6.756 2.975 ( 0.000 -4.328 -2.241) 4.873 3.030 ( 0.000 2.339 1.302) 2.677 3.038 ( 0.000 0.231 3.379) 3.386 3.081 ( 0.000 1.892 -0.042) 1.892 3.095 ( 0.000 1.375 4.936) 5.124 3.111 ( 0.000 0.869 2.177) 2.344 3.112 ( 0.000 2.022 6.764) 7.060 3.139 ( 0.000 -0.377 4.198) 4.215 3.147 ( 0.000 0.310 10.879) 10.883 3.237 ( 0.000 1.637 0.775) 1.811 3.243 ( 0.000 1.258 -0.043) 1.259 3.261 ( 0.000 5.350 1.376) 5.524 3.392 ( 0.000 -6.653 -0.213) 6.656 3.415 ( 0.000 0.151 0.395) 0.423 3.433 ( 0.000 -1.770 -0.696) 1.902 3.482 ( 0.000 -0.052 0.752) 0.754 3.495 ( 0.000 -1.055 4.887) 5.000 3.525 ( 0.000 2.346 -6.457) 6.870 3.527 ( 0.000 2.045 -8.772) 9.008 3.581 ( 0.000 1.500 3.304) 3.629 3.589 ( 0.000 1.513 -0.722) 1.676 3.617 ( 0.000 -1.445 3.153) 3.468 3.642 ( 0.000 -3.499 4.051) 5.353 3.759 ( 0.000 0.219 0.106) 0.243 3.779 ( 0.000 -1.506 -1.445) 2.087 3.877 ( 0.000 -0.393 -1.429) 1.482 3.879 ( 0.000 -0.448 -2.510) 2.550 3.960 ( 0.000 2.125 -1.609) 2.665 3.987 ( 0.000 0.125 0.828) 0.838 4.073 ( 0.000 3.760 -2.660) 4.606 4.084 ( 0.000 0.948 1.488) 1.765 4.111 ( 0.000 -0.613 0.230) 0.655 4.116 ( 0.000 -2.085 3.431) 4.015 4.206 ( 0.000 -0.115 3.239) 3.241 4.213 ( 0.000 0.601 1.707) 1.810 4.223 ( 0.000 0.152 1.597) 1.604 4.242 ( 0.000 -2.248 2.754) 3.555 4.286 ( 0.000 4.137 4.295) 5.963 4.301 ( 0.000 0.187 5.000) 5.004 4.313 ( 0.000 1.708 1.737) 2.436 4.326 ( 0.000 4.929 1.388) 5.121 4.360 ( 0.000 -2.966 2.901) 4.149 4.396 ( 0.000 0.332 1.376) 1.416 4.445 ( 0.000 -2.418 2.361) 3.380 4.446 ( 0.000 -3.388 -1.666) 3.776 4.482 ( 0.000 0.509 -0.650) 0.825 4.522 ( 0.000 -1.399 -1.471) 2.030 4.565 ( 0.000 1.755 3.140) 3.597 4.601 ( 0.000 1.280 0.194) 1.294 4.618 ( 0.000 -0.824 3.757) 3.846 4.643 ( 0.000 -2.304 1.473) 2.735 4.648 ( 0.000 -3.622 1.211) 3.819 4.669 ( 0.000 -2.607 2.485) 3.601 4.778 ( 0.000 1.052 1.875) 2.150 4.800 ( 0.000 -1.047 2.124) 2.367 4.874 ( 0.000 2.358 -0.313) 2.379 4.905 ( 0.000 2.091 1.262) 2.443 4.935 ( 0.000 1.330 -2.580) 2.902 4.945 ( 0.000 0.309 -2.208) 2.230 5.000 ( 0.000 1.927 4.013) 4.452 5.025 ( 0.000 -2.443 4.035) 4.717 5.045 ( 0.000 1.345 -3.604) 3.847 5.049 ( 0.000 0.010 -2.949) 2.949 5.087 ( 0.000 0.562 -1.933) 2.013 5.093 ( 0.000 0.858 -0.516) 1.001 5.120 ( 0.000 1.286 -3.252) 3.496 5.137 ( 0.000 -1.871 -2.010) 2.746 5.213 ( 0.000 -0.045 -1.969) 1.969 5.220 ( 0.000 -0.996 -2.069) 2.296 5.229 ( 0.000 2.541 0.758) 2.651 5.284 ( 0.000 0.272 -0.422) 0.502 5.299 ( 0.000 -1.262 -1.544) 1.994 5.327 ( 0.000 -2.930 -2.939) 4.150 5.444 ( 0.000 -0.136 -4.602) 4.604 5.445 ( 0.000 -0.260 -4.034) 4.042 5.506 ( 0.000 0.978 -5.025) 5.119 5.550 ( 0.000 -2.919 -5.689) 6.394 5.672 ( 0.000 4.998 -3.874) 6.324 5.714 ( 0.000 0.156 -2.687) 2.692 5.874 ( 0.000 2.228 4.568) 5.083 5.951 ( 0.000 -4.768 0.817) 4.837 6.535 ( 0.000 0.509 -1.265) 1.364 6.550 ( 0.000 -0.941 -1.053) 1.412 7.728 ( 0.000 0.286 -0.648) 0.708 7.732 ( 0.000 -0.120 -0.948) 0.956 ======================= Grid point 51 (23/42) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 3.903 1.331 16.267) 16.782 1.398 ( 4.792 -0.824 14.992) 15.761 1.433 ( 1.889 -0.551 13.303) 13.448 1.505 ( 1.345 -4.447 12.554) 13.386 1.585 ( -2.188 1.542 9.559) 9.926 1.614 ( -0.685 -1.895 10.619) 10.808 1.626 ( -3.952 1.738 8.154) 9.226 1.644 ( -3.177 -1.205 4.182) 5.389 1.679 ( -2.303 3.322 6.940) 8.031 1.789 ( -6.038 -4.193 7.263) 10.334 1.812 ( -3.492 0.833 3.868) 5.277 1.837 ( -6.089 4.070 7.101) 10.201 1.888 ( 1.467 -0.188 5.126) 5.336 1.906 ( -0.667 1.138 6.527) 6.659 1.988 ( -2.139 -1.336 5.629) 6.168 2.024 ( 4.203 -0.671 6.264) 7.573 2.068 ( -0.988 5.013 3.208) 6.033 2.136 ( 1.598 3.989 1.303) 4.490 2.177 ( 4.153 -1.836 0.285) 4.550 2.215 ( 7.305 -0.320 2.827) 7.840 2.256 ( 3.215 -4.198 1.231) 5.430 2.282 ( -0.370 4.018 3.533) 5.363 2.288 ( 3.057 -5.977 1.123) 6.807 2.356 ( 3.394 -2.274 2.316) 4.696 2.406 ( 1.877 1.966 5.771) 6.379 2.485 ( -3.086 -4.347 3.641) 6.456 2.592 ( 3.161 9.182 16.495) 19.141 2.614 ( -1.866 1.380 5.313) 5.797 2.623 ( -4.396 -0.461 3.049) 5.369 2.693 ( -0.415 -0.915 5.531) 5.621 2.716 ( -4.410 -1.547 5.118) 6.931 2.732 ( -3.238 1.229 10.268) 10.837 2.787 ( -0.669 0.596 13.857) 13.886 2.867 ( 2.990 -9.091 15.491) 18.209 2.934 ( 1.007 -0.305 4.347) 4.472 2.972 ( -3.794 0.988 7.380) 8.357 2.988 ( -1.706 1.288 -1.385) 2.547 3.014 ( -1.491 -1.226 5.111) 5.463 3.056 ( -1.457 -0.534 -0.189) 1.564 3.072 ( -1.191 -1.548 7.322) 7.578 3.124 ( 1.305 3.778 2.486) 4.707 3.155 ( 0.925 0.855 3.918) 4.115 3.167 ( 1.959 0.311 6.355) 6.657 3.174 ( 1.614 0.567 4.508) 4.822 3.242 ( 1.814 0.556 0.335) 1.926 3.253 ( 1.654 1.214 3.557) 4.106 3.276 ( 1.725 3.763 -0.230) 4.146 3.389 ( -1.370 -6.272 0.572) 6.446 3.415 ( -2.761 0.488 3.317) 4.344 3.421 ( -1.407 0.634 1.296) 2.015 3.453 ( 1.834 0.328 -0.430) 1.912 3.484 ( 0.535 -1.468 1.693) 2.304 3.539 ( 0.569 1.192 -3.639) 3.871 3.553 ( 1.275 0.446 -9.135) 9.235 3.566 ( -0.628 -0.226 1.941) 2.053 3.579 ( -1.572 -1.102 -0.041) 1.921 3.638 ( 2.148 0.136 -1.826) 2.823 3.655 ( 0.816 -1.263 -0.595) 1.617 3.762 ( -0.259 0.106 -1.726) 1.749 3.768 ( -1.038 -0.366 -2.556) 2.783 3.891 ( 1.012 0.685 0.524) 1.329 3.908 ( 2.928 -0.925 -0.933) 3.209 3.948 ( -0.944 3.261 -0.794) 3.487 3.997 ( 0.568 -1.316 -0.314) 1.468 4.046 ( -1.809 1.190 -0.159) 2.171 4.086 ( -0.309 -0.781 1.637) 1.840 4.116 ( 0.630 0.610 -1.487) 1.726 4.139 ( 2.246 -0.357 3.158) 3.892 4.182 ( -3.337 1.124 0.397) 3.544 4.200 ( -1.509 0.047 -0.526) 1.599 4.226 ( -0.276 0.476 2.883) 2.935 4.237 ( -0.069 -1.186 3.410) 3.611 4.260 ( 0.714 1.083 4.531) 4.713 4.291 ( -0.310 3.918 3.844) 5.498 4.308 ( -1.693 -3.091 4.691) 5.868 4.334 ( 0.085 1.613 2.621) 3.078 4.356 ( -0.417 0.914 2.500) 2.695 4.415 ( 1.434 0.429 2.719) 3.104 4.442 ( -0.220 -0.965 -1.067) 1.455 4.446 ( 0.575 -4.028 -1.797) 4.448 4.481 ( 0.317 2.410 2.781) 3.694 4.528 ( -1.049 -0.905 0.461) 1.461 4.569 ( 0.498 0.843 -0.128) 0.988 4.608 ( -0.351 -2.366 0.237) 2.404 4.639 ( 2.753 -1.961 2.249) 4.060 4.645 ( 1.773 -2.017 4.099) 4.900 4.692 ( 3.650 -0.216 1.182) 3.843 4.699 ( 3.121 -0.299 0.765) 3.227 4.774 ( -0.501 0.041 0.529) 0.729 4.794 ( -0.962 -1.381 1.508) 2.260 4.864 ( -1.220 4.102 0.688) 4.335 4.898 ( 0.066 2.116 0.406) 2.155 4.929 ( -0.815 0.558 -1.851) 2.098 4.939 ( -2.125 0.891 -0.825) 2.448 4.971 ( -2.309 0.368 3.263) 4.014 4.985 ( -3.206 0.736 0.883) 3.406 5.010 ( -1.384 -1.593 0.609) 2.196 5.040 ( -2.378 -1.783 -1.233) 3.218 5.087 ( -0.262 0.619 -1.750) 1.875 5.089 ( 0.502 1.261 -1.897) 2.332 5.120 ( 0.270 0.745 -2.144) 2.286 5.151 ( -0.141 -0.267 -2.940) 2.955 5.201 ( -0.287 -0.650 -2.029) 2.150 5.225 ( 0.464 -0.147 -2.137) 2.191 5.257 ( 2.264 2.350 0.343) 3.281 5.294 ( 0.830 -0.152 -0.613) 1.043 5.299 ( 0.070 -1.321 -2.215) 2.580 5.326 ( -0.018 -2.653 -1.652) 3.125 5.445 ( 0.806 0.367 -3.933) 4.032 5.472 ( 1.068 -1.843 -4.270) 4.772 5.525 ( 2.176 1.413 -4.976) 5.612 5.557 ( 0.887 -1.602 -3.944) 4.349 5.664 ( -0.739 4.172 -5.284) 6.773 5.700 ( -1.574 0.224 -3.458) 3.806 5.878 ( 0.519 1.348 4.363) 4.596 5.931 ( -1.964 -3.515 1.711) 4.375 6.537 ( 0.242 0.264 -1.276) 1.326 6.548 ( -0.244 -0.762 -1.134) 1.387 7.729 ( 0.073 0.215 -0.678) 0.715 7.732 ( -0.053 -0.083 -0.901) 0.907 ======================= Grid point 52 (24/42) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -4.118 1.109 13.558) 14.213 1.432 ( 4.118 1.109 13.558) 14.213 1.492 ( -5.022 3.175 12.733) 14.051 1.492 ( 5.022 3.175 12.733) 14.051 1.567 ( -4.037 -3.078 9.391) 10.675 1.567 ( 4.037 -3.078 9.391) 10.675 1.594 ( -1.417 -2.717 11.139) 11.552 1.594 ( 1.417 -2.717 11.139) 11.552 1.683 ( -3.102 -2.646 7.137) 8.219 1.683 ( 3.102 -2.646 7.137) 8.219 1.779 ( -0.420 3.654 5.622) 6.718 1.779 ( 0.420 3.654 5.622) 6.718 1.912 ( -1.622 -3.955 5.957) 7.332 1.912 ( 1.622 -3.955 5.957) 7.332 2.003 ( -4.099 6.890 3.288) 8.666 2.003 ( 4.099 6.890 3.288) 8.666 2.110 ( -3.716 2.727 2.487) 5.237 2.110 ( 3.716 2.727 2.487) 5.237 2.222 ( -2.169 -3.230 -0.565) 3.931 2.222 ( 2.169 -3.230 -0.565) 3.931 2.328 ( -1.729 -3.462 0.708) 3.933 2.328 ( 1.729 -3.462 0.708) 3.933 2.364 ( -5.513 2.088 2.977) 6.604 2.364 ( 5.513 2.088 2.977) 6.604 2.438 ( -4.574 -3.472 3.637) 6.797 2.438 ( 4.574 -3.472 3.637) 6.797 2.559 ( -1.791 0.516 4.834) 5.181 2.559 ( 1.791 0.516 4.834) 5.181 2.655 ( -1.003 -1.008 5.163) 5.355 2.655 ( 1.003 -1.008 5.163) 5.355 2.712 ( -1.910 2.381 12.408) 12.778 2.712 ( 1.910 2.381 12.408) 12.778 2.820 ( -6.898 4.736 18.124) 19.963 2.820 ( 6.898 4.736 18.124) 19.963 2.937 ( -2.056 -0.418 10.394) 10.604 2.937 ( 2.056 -0.418 10.394) 10.604 2.985 ( -1.773 -2.337 1.915) 3.503 2.985 ( 1.773 -2.337 1.915) 3.503 3.054 ( -0.775 -3.546 1.852) 4.075 3.054 ( 0.775 -3.546 1.852) 4.075 3.146 ( -1.073 2.874 2.513) 3.966 3.146 ( 1.073 2.874 2.513) 3.966 3.186 ( -0.327 -0.093 5.401) 5.411 3.186 ( 0.327 -0.093 5.401) 5.411 3.274 ( -0.720 0.653 3.179) 3.325 3.274 ( 0.720 0.653 3.179) 3.325 3.327 ( -3.699 1.053 1.470) 4.117 3.327 ( 3.699 1.053 1.470) 4.117 3.402 ( -0.531 -1.715 1.098) 2.104 3.402 ( 0.531 -1.715 1.098) 2.104 3.488 ( -1.671 -0.387 0.639) 1.830 3.488 ( 1.671 -0.387 0.639) 1.830 3.538 ( -1.024 -1.244 -0.112) 1.615 3.538 ( 1.024 -1.244 -0.112) 1.615 3.578 ( -0.088 0.179 -5.435) 5.439 3.578 ( 0.088 0.179 -5.435) 5.439 3.662 ( -0.447 0.230 -4.811) 4.837 3.662 ( 0.447 0.230 -4.811) 4.837 3.753 ( -0.135 -0.427 -2.773) 2.809 3.753 ( 0.135 -0.427 -2.773) 2.809 3.918 ( -2.059 2.912 0.632) 3.622 3.918 ( 2.059 2.912 0.632) 3.622 3.964 ( -3.202 -1.154 0.654) 3.466 3.964 ( 3.202 -1.154 0.654) 3.466 4.073 ( -3.275 -0.225 -2.575) 4.172 4.073 ( 3.275 -0.225 -2.575) 4.172 4.122 ( -2.298 0.994 2.998) 3.906 4.122 ( 2.298 0.994 2.998) 3.906 4.184 ( -0.750 -0.199 -1.016) 1.279 4.184 ( 0.750 -0.199 -1.016) 1.279 4.215 ( -1.940 -0.832 3.536) 4.118 4.215 ( 1.940 -0.832 3.536) 4.118 4.286 ( -0.843 0.314 5.626) 5.697 4.286 ( 0.843 0.314 5.626) 5.697 4.310 ( -1.951 -1.495 3.410) 4.203 4.310 ( 1.951 -1.495 3.410) 4.203 4.389 ( -3.188 3.470 1.279) 4.883 4.389 ( 3.188 3.470 1.279) 4.883 4.454 ( -0.148 -0.403 -1.148) 1.225 4.454 ( 0.148 -0.403 -1.148) 1.225 4.497 ( -1.799 -0.912 2.724) 3.389 4.497 ( 1.799 -0.912 2.724) 3.389 4.588 ( -1.630 -1.903 -0.101) 2.507 4.588 ( 1.630 -1.903 -0.101) 2.507 4.672 ( -0.738 -0.825 4.307) 4.446 4.672 ( 0.738 -0.825 4.307) 4.446 4.733 ( -0.717 0.132 -1.291) 1.483 4.733 ( 0.717 0.132 -1.291) 1.483 4.791 ( -0.974 -0.079 0.311) 1.025 4.791 ( 0.974 -0.079 0.311) 1.025 4.852 ( -3.846 2.115 -0.055) 4.390 4.852 ( 3.846 2.115 -0.055) 4.390 4.921 ( -1.210 0.984 0.654) 1.691 4.921 ( 1.210 0.984 0.654) 1.691 4.946 ( -0.819 -0.634 2.361) 2.578 4.946 ( 0.819 -0.634 2.361) 2.578 5.008 ( -1.097 -0.661 -0.072) 1.282 5.008 ( 1.097 -0.661 -0.072) 1.282 5.088 ( -0.383 -0.224 -1.899) 1.950 5.088 ( 0.383 -0.224 -1.899) 1.950 5.133 ( -1.252 1.975 -2.487) 3.414 5.133 ( 1.252 1.975 -2.487) 3.414 5.215 ( -1.257 -1.430 -2.369) 3.040 5.215 ( 1.257 -1.430 -2.369) 3.040 5.292 ( -0.992 0.073 -1.414) 1.729 5.292 ( 0.992 0.073 -1.414) 1.729 5.316 ( -1.455 -0.427 -0.507) 1.599 5.316 ( 1.455 -0.427 -0.507) 1.599 5.466 ( -1.309 -1.498 -3.654) 4.160 5.466 ( 1.309 -1.498 -3.654) 4.160 5.564 ( -1.179 1.097 -3.741) 4.073 5.564 ( 1.179 1.097 -3.741) 4.073 5.666 ( -1.539 1.341 -5.608) 5.968 5.666 ( 1.539 1.341 -5.608) 5.968 5.896 ( -1.618 -0.872 3.444) 3.903 5.896 ( 1.618 -0.872 3.444) 3.903 6.542 ( -0.346 -0.281 -1.258) 1.334 6.542 ( 0.346 -0.281 -1.258) 1.334 7.730 ( -0.101 0.049 -0.780) 0.788 7.730 ( 0.101 0.049 -0.780) 0.788 ======================= Grid point 60 (25/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 0.000 0.000 5.551) 5.551 1.584 ( 0.000 0.000 -0.590) 0.590 1.656 ( 0.000 0.000 0.018) 0.018 1.694 ( 0.000 0.000 -3.078) 3.078 1.708 ( 0.000 0.000 9.897) 9.897 1.722 ( 0.000 0.000 9.129) 9.129 1.741 ( 0.000 0.000 7.903) 7.903 1.774 ( 0.000 0.000 6.351) 6.351 1.832 ( 0.000 0.000 8.174) 8.174 1.869 ( 0.000 0.000 7.261) 7.261 1.933 ( 0.000 0.000 1.240) 1.240 1.989 ( 0.000 0.000 5.767) 5.767 2.069 ( 0.000 0.000 5.580) 5.580 2.069 ( 0.000 0.000 -0.442) 0.442 2.082 ( 0.000 0.000 5.786) 5.786 2.126 ( 0.000 0.000 2.868) 2.868 2.148 ( 0.000 0.000 5.148) 5.148 2.187 ( 0.000 0.000 5.107) 5.107 2.200 ( 0.000 0.000 2.193) 2.193 2.258 ( 0.000 0.000 -0.779) 0.779 2.271 ( 0.000 0.000 8.064) 8.064 2.317 ( 0.000 0.000 6.596) 6.596 2.341 ( 0.000 0.000 1.969) 1.969 2.369 ( 0.000 0.000 0.380) 0.380 2.405 ( 0.000 0.000 -2.206) 2.206 2.557 ( 0.000 0.000 -0.793) 0.793 2.603 ( 0.000 0.000 1.487) 1.487 2.728 ( 0.000 0.000 4.086) 4.086 2.736 ( 0.000 0.000 -7.014) 7.014 2.749 ( 0.000 0.000 2.120) 2.120 2.805 ( 0.000 0.000 1.292) 1.292 2.823 ( 0.000 0.000 -5.196) 5.196 2.902 ( 0.000 0.000 0.669) 0.669 2.980 ( 0.000 0.000 -5.007) 5.007 3.020 ( 0.000 0.000 6.457) 6.457 3.061 ( 0.000 0.000 -1.596) 1.596 3.065 ( 0.000 0.000 11.043) 11.043 3.077 ( 0.000 0.000 6.069) 6.069 3.127 ( 0.000 0.000 -1.136) 1.136 3.145 ( 0.000 0.000 4.057) 4.057 3.174 ( 0.000 0.000 0.377) 0.377 3.197 ( 0.000 0.000 0.457) 0.457 3.208 ( 0.000 0.000 5.014) 5.014 3.293 ( 0.000 0.000 2.823) 2.823 3.307 ( 0.000 0.000 -3.303) 3.303 3.326 ( 0.000 0.000 1.516) 1.516 3.360 ( 0.000 0.000 5.387) 5.387 3.391 ( 0.000 0.000 10.014) 10.014 3.398 ( 0.000 0.000 3.481) 3.481 3.446 ( 0.000 0.000 -2.578) 2.578 3.447 ( 0.000 0.000 4.320) 4.320 3.523 ( 0.000 0.000 6.826) 6.826 3.526 ( 0.000 0.000 -1.254) 1.254 3.535 ( 0.000 0.000 6.346) 6.346 3.601 ( 0.000 0.000 4.376) 4.376 3.684 ( 0.000 0.000 3.945) 3.945 3.761 ( 0.000 0.000 -0.854) 0.854 3.799 ( 0.000 0.000 8.313) 8.313 3.829 ( 0.000 0.000 -2.691) 2.691 3.840 ( 0.000 0.000 7.213) 7.213 3.842 ( 0.000 0.000 -1.247) 1.247 3.862 ( 0.000 0.000 9.283) 9.283 3.929 ( 0.000 0.000 -2.803) 2.803 4.001 ( 0.000 0.000 6.057) 6.057 4.026 ( 0.000 0.000 0.625) 0.625 4.095 ( 0.000 0.000 1.316) 1.316 4.134 ( 0.000 0.000 3.461) 3.461 4.150 ( 0.000 0.000 -4.530) 4.530 4.157 ( 0.000 0.000 -1.543) 1.543 4.217 ( 0.000 0.000 -0.650) 0.650 4.286 ( 0.000 0.000 1.784) 1.784 4.299 ( 0.000 0.000 5.462) 5.462 4.313 ( 0.000 0.000 -2.422) 2.422 4.332 ( 0.000 0.000 2.016) 2.016 4.345 ( 0.000 0.000 4.044) 4.044 4.346 ( 0.000 0.000 -4.356) 4.356 4.379 ( 0.000 0.000 5.729) 5.729 4.411 ( 0.000 0.000 0.529) 0.529 4.446 ( 0.000 0.000 2.421) 2.421 4.457 ( 0.000 0.000 -1.943) 1.943 4.550 ( 0.000 0.000 0.610) 0.610 4.558 ( 0.000 0.000 3.387) 3.387 4.594 ( 0.000 0.000 2.350) 2.350 4.609 ( 0.000 0.000 0.138) 0.138 4.676 ( 0.000 0.000 -0.096) 0.096 4.680 ( 0.000 0.000 1.333) 1.333 4.694 ( 0.000 0.000 1.206) 1.206 4.762 ( 0.000 0.000 -1.903) 1.903 4.771 ( 0.000 0.000 3.663) 3.663 4.793 ( 0.000 0.000 -2.906) 2.906 4.822 ( 0.000 0.000 -2.955) 2.955 4.881 ( 0.000 0.000 -0.588) 0.588 4.895 ( 0.000 0.000 -0.347) 0.347 4.941 ( 0.000 0.000 0.319) 0.319 4.954 ( 0.000 0.000 3.081) 3.081 4.980 ( 0.000 0.000 -2.237) 2.237 5.052 ( 0.000 0.000 -0.778) 0.778 5.061 ( 0.000 0.000 2.203) 2.203 5.098 ( 0.000 0.000 1.450) 1.450 5.114 ( 0.000 0.000 0.460) 0.460 5.117 ( 0.000 0.000 0.236) 0.236 5.169 ( 0.000 0.000 2.014) 2.014 5.195 ( 0.000 0.000 -1.642) 1.642 5.200 ( 0.000 0.000 -3.263) 3.263 5.222 ( 0.000 0.000 1.134) 1.134 5.245 ( 0.000 0.000 0.887) 0.887 5.249 ( 0.000 0.000 -2.169) 2.169 5.280 ( 0.000 0.000 -2.772) 2.772 5.362 ( 0.000 0.000 -1.962) 1.962 5.399 ( 0.000 0.000 -4.595) 4.595 5.407 ( 0.000 0.000 -1.797) 1.797 5.475 ( 0.000 0.000 -3.802) 3.802 5.600 ( 0.000 0.000 -0.523) 0.523 5.653 ( 0.000 0.000 -4.922) 4.922 5.937 ( 0.000 0.000 2.948) 2.948 5.979 ( 0.000 0.000 -0.436) 0.436 6.509 ( 0.000 0.000 -0.776) 0.776 6.542 ( 0.000 0.000 -0.961) 0.961 7.717 ( 0.000 0.000 -0.273) 0.273 7.718 ( 0.000 0.000 -0.484) 0.484 ======================= Grid point 61 (26/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 2.043 0.000 4.541) 4.979 1.599 ( 1.627 0.000 -0.607) 1.736 1.659 ( 0.046 0.000 0.111) 0.120 1.670 ( -1.692 0.000 -1.316) 2.144 1.699 ( -0.236 0.000 8.936) 8.939 1.726 ( -0.710 0.000 5.554) 5.599 1.753 ( 0.447 0.000 7.321) 7.335 1.757 ( -0.346 0.000 9.517) 9.523 1.854 ( 1.144 0.000 4.897) 5.029 1.856 ( -0.780 0.000 6.796) 6.841 1.915 ( -2.562 0.000 4.366) 5.062 1.954 ( -3.944 0.000 5.463) 6.738 2.005 ( -3.464 0.000 4.384) 5.587 2.023 ( -3.281 0.000 4.642) 5.685 2.086 ( 0.058 0.000 5.633) 5.633 2.088 ( -2.076 0.000 6.976) 7.279 2.187 ( 1.761 0.000 3.430) 3.855 2.207 ( 0.943 0.000 3.104) 3.244 2.222 ( 2.765 0.000 1.673) 3.232 2.229 ( 0.357 0.000 2.657) 2.681 2.308 ( -0.302 0.000 2.437) 2.456 2.353 ( 0.642 0.000 -0.942) 1.140 2.373 ( 5.915 0.000 2.323) 6.355 2.382 ( 3.533 0.000 4.179) 5.472 2.494 ( 4.823 0.000 -2.718) 5.537 2.538 ( -5.743 0.000 2.064) 6.103 2.580 ( 1.969 0.000 -0.229) 1.983 2.630 ( -4.757 0.000 2.480) 5.365 2.711 ( -2.688 0.000 2.898) 3.953 2.758 ( 1.301 0.000 -7.515) 7.627 2.764 ( -4.552 0.000 1.128) 4.690 2.847 ( -3.668 0.000 -5.122) 6.299 2.917 ( 4.442 0.000 0.125) 4.443 2.958 ( -0.263 0.000 6.181) 6.187 3.011 ( 0.397 0.000 6.550) 6.562 3.064 ( 0.829 0.000 1.576) 1.781 3.084 ( 0.028 0.000 3.032) 3.032 3.119 ( -1.962 0.000 0.037) 1.963 3.132 ( 0.931 0.000 4.306) 4.405 3.164 ( -0.557 0.000 1.291) 1.406 3.173 ( -0.332 0.000 2.255) 2.279 3.186 ( 5.248 0.000 5.075) 7.301 3.259 ( 3.260 0.000 3.863) 5.055 3.270 ( -0.214 0.000 4.762) 4.766 3.320 ( -1.387 0.000 2.891) 3.206 3.344 ( 3.196 0.000 -4.861) 5.818 3.390 ( 1.744 0.000 4.880) 5.182 3.392 ( 4.829 0.000 2.416) 5.399 3.430 ( -1.906 0.000 1.258) 2.283 3.476 ( 0.398 0.000 2.500) 2.532 3.480 ( 4.894 0.000 8.176) 9.529 3.511 ( -0.485 0.000 -2.058) 2.115 3.536 ( 1.407 0.000 5.360) 5.541 3.540 ( -0.852 0.000 5.084) 5.155 3.574 ( -0.351 0.000 7.474) 7.482 3.642 ( -3.878 0.000 3.597) 5.290 3.713 ( -5.192 0.000 4.912) 7.147 3.746 ( -2.104 0.000 -0.289) 2.124 3.780 ( -1.621 0.000 4.281) 4.578 3.834 ( -1.962 0.000 7.987) 8.224 3.902 ( 1.032 0.000 -0.362) 1.094 3.911 ( 3.943 0.000 1.122) 4.100 3.946 ( -3.083 0.000 3.792) 4.887 3.957 ( 3.093 0.000 -2.300) 3.854 4.023 ( -0.235 0.000 -0.327) 0.402 4.084 ( -3.590 0.000 -0.646) 3.648 4.115 ( 0.969 0.000 -1.721) 1.975 4.154 ( -0.648 0.000 0.505) 0.821 4.163 ( -2.215 0.000 2.368) 3.243 4.201 ( -1.964 0.000 -0.195) 1.974 4.257 ( 0.330 0.000 1.610) 1.644 4.294 ( 0.695 0.000 5.407) 5.452 4.316 ( 0.497 0.000 -0.102) 0.507 4.336 ( -0.204 0.000 0.945) 0.967 4.344 ( 0.868 0.000 -0.617) 1.065 4.375 ( 2.007 0.000 0.320) 2.033 4.382 ( 0.317 0.000 1.965) 1.990 4.418 ( -0.403 0.000 -1.616) 1.666 4.440 ( 0.584 0.000 4.061) 4.102 4.487 ( -3.518 0.000 1.189) 3.713 4.517 ( 3.919 0.000 -1.410) 4.165 4.544 ( -1.261 0.000 2.934) 3.194 4.558 ( -2.766 0.000 2.627) 3.815 4.633 ( -1.909 0.000 -3.463) 3.955 4.678 ( 1.448 0.000 0.757) 1.634 4.712 ( 0.715 0.000 2.174) 2.288 4.717 ( 2.089 0.000 1.697) 2.692 4.750 ( -0.790 0.000 0.546) 0.961 4.764 ( -1.905 0.000 -1.752) 2.588 4.777 ( 3.574 0.000 0.119) 3.576 4.847 ( 3.246 0.000 0.197) 3.252 4.866 ( -2.154 0.000 1.092) 2.415 4.918 ( 1.109 0.000 0.268) 1.141 4.932 ( -0.617 0.000 -0.112) 0.627 4.976 ( 0.816 0.000 -2.501) 2.631 5.003 ( 2.433 0.000 3.486) 4.251 5.036 ( -2.058 0.000 1.808) 2.740 5.052 ( -0.618 0.000 -0.842) 1.044 5.078 ( -2.255 0.000 1.737) 2.847 5.080 ( -1.491 0.000 -1.278) 1.964 5.098 ( -2.513 0.000 2.038) 3.235 5.126 ( -3.428 0.000 -1.366) 3.690 5.214 ( 2.227 0.000 -1.182) 2.521 5.224 ( 0.416 0.000 1.567) 1.621 5.237 ( 2.560 0.000 -2.540) 3.606 5.244 ( -0.285 0.000 1.433) 1.461 5.263 ( 1.170 0.000 -2.334) 2.611 5.292 ( 0.649 0.000 -1.576) 1.705 5.376 ( 1.375 0.000 -3.028) 3.326 5.406 ( 0.228 0.000 -4.782) 4.788 5.432 ( 2.866 0.000 -1.417) 3.197 5.500 ( 2.731 0.000 -4.347) 5.134 5.570 ( -3.116 0.000 -0.473) 3.152 5.629 ( -2.624 0.000 -5.040) 5.682 5.940 ( 0.410 0.000 2.667) 2.698 5.969 ( -0.953 0.000 0.348) 1.014 6.513 ( 0.460 0.000 -0.848) 0.964 6.536 ( -0.580 0.000 -0.977) 1.136 7.718 ( 0.026 0.000 -0.308) 0.309 7.718 ( 0.016 0.000 -0.460) 0.460 ======================= Grid point 62 (27/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -0.085 0.000 1.599) 1.601 1.628 ( 0.085 0.000 1.599) 1.601 1.648 ( -0.281 0.000 -1.766) 1.789 1.648 ( 0.281 0.000 -1.766) 1.789 1.706 ( -0.984 0.000 7.801) 7.863 1.706 ( 0.984 0.000 7.801) 7.863 1.758 ( -0.171 0.000 8.942) 8.944 1.758 ( 0.171 0.000 8.942) 8.944 1.857 ( -0.983 0.000 3.112) 3.264 1.857 ( 0.983 0.000 3.112) 3.264 1.889 ( -1.841 0.000 5.645) 5.938 1.889 ( 1.841 0.000 5.645) 5.938 1.979 ( -0.797 0.000 8.029) 8.068 1.979 ( 0.797 0.000 8.029) 8.068 2.083 ( -0.349 0.000 6.590) 6.599 2.083 ( 0.349 0.000 6.590) 6.599 2.213 ( -0.624 0.000 2.729) 2.799 2.213 ( 0.624 0.000 2.729) 2.799 2.244 ( -0.281 0.000 2.305) 2.322 2.244 ( 0.281 0.000 2.305) 2.322 2.332 ( -2.519 0.000 -2.022) 3.230 2.332 ( 2.519 0.000 -2.022) 3.230 2.445 ( -2.466 0.000 2.939) 3.837 2.445 ( 2.466 0.000 2.939) 3.837 2.474 ( -3.568 0.000 0.533) 3.608 2.474 ( 3.568 0.000 0.533) 3.608 2.642 ( -4.557 0.000 2.285) 5.098 2.642 ( 4.557 0.000 2.285) 5.098 2.660 ( -5.666 0.000 0.825) 5.726 2.660 ( 5.666 0.000 0.825) 5.726 2.797 ( -2.608 0.000 -5.506) 6.092 2.797 ( 2.608 0.000 -5.506) 6.092 2.955 ( -0.610 0.000 4.640) 4.680 2.955 ( 0.610 0.000 4.640) 4.680 3.049 ( -3.307 0.000 3.585) 4.877 3.049 ( 3.307 0.000 3.585) 4.877 3.082 ( -1.442 0.000 0.379) 1.491 3.082 ( 1.442 0.000 0.379) 1.491 3.165 ( -0.360 0.000 1.719) 1.757 3.165 ( 0.360 0.000 1.719) 1.757 3.182 ( -3.089 0.000 6.355) 7.065 3.182 ( 3.089 0.000 6.355) 7.065 3.289 ( -1.855 0.000 2.813) 3.370 3.289 ( 1.855 0.000 2.813) 3.370 3.362 ( -5.659 0.000 5.510) 7.898 3.362 ( 5.659 0.000 5.510) 7.898 3.411 ( -3.057 0.000 -1.388) 3.357 3.411 ( 3.057 0.000 -1.388) 3.357 3.451 ( -0.670 0.000 5.156) 5.199 3.451 ( 0.670 0.000 5.156) 5.199 3.495 ( -3.191 0.000 -1.043) 3.357 3.495 ( 3.191 0.000 -1.043) 3.357 3.562 ( -2.737 0.000 8.924) 9.334 3.562 ( 2.737 0.000 8.924) 9.334 3.595 ( -3.761 0.000 1.285) 3.975 3.595 ( 3.761 0.000 1.285) 3.975 3.681 ( -3.640 0.000 6.026) 7.040 3.681 ( 3.640 0.000 6.026) 7.040 3.791 ( -2.301 0.000 4.290) 4.868 3.791 ( 2.301 0.000 4.290) 4.868 3.898 ( -0.209 0.000 1.052) 1.073 3.898 ( 0.209 0.000 1.052) 1.073 4.001 ( -2.045 0.000 -0.280) 2.064 4.001 ( 2.045 0.000 -0.280) 2.064 4.019 ( -1.006 0.000 -3.916) 4.043 4.019 ( 1.006 0.000 -3.916) 4.043 4.122 ( -0.810 0.000 1.615) 1.807 4.122 ( 0.810 0.000 1.615) 1.807 4.156 ( -1.943 0.000 1.231) 2.300 4.156 ( 1.943 0.000 1.231) 2.300 4.299 ( -1.929 0.000 2.224) 2.943 4.299 ( 1.929 0.000 2.224) 2.943 4.326 ( -0.426 0.000 -0.326) 0.536 4.326 ( 0.426 0.000 -0.326) 0.536 4.372 ( -1.721 0.000 0.651) 1.840 4.372 ( 1.721 0.000 0.651) 1.840 4.407 ( -1.541 0.000 1.994) 2.520 4.407 ( 1.541 0.000 1.994) 2.520 4.441 ( -1.299 0.000 1.776) 2.200 4.441 ( 1.299 0.000 1.776) 2.200 4.533 ( -0.236 0.000 2.283) 2.295 4.533 ( 0.236 0.000 2.283) 2.295 4.580 ( -3.431 0.000 -3.695) 5.042 4.580 ( 3.431 0.000 -3.695) 5.042 4.697 ( -1.000 0.000 1.878) 2.128 4.697 ( 1.000 0.000 1.878) 2.128 4.734 ( -0.617 0.000 -0.464) 0.772 4.734 ( 0.617 0.000 -0.464) 0.772 4.806 ( -3.870 0.000 1.488) 4.147 4.806 ( 3.870 0.000 1.488) 4.147 4.868 ( -3.788 0.000 1.029) 3.925 4.868 ( 3.788 0.000 1.029) 3.925 4.916 ( -1.313 0.000 1.097) 1.711 4.916 ( 1.313 0.000 1.097) 1.711 5.014 ( -0.103 0.000 1.336) 1.340 5.014 ( 0.103 0.000 1.336) 1.340 5.019 ( -2.788 0.000 -1.901) 3.375 5.019 ( 2.788 0.000 -1.901) 3.375 5.058 ( -1.006 0.000 2.581) 2.770 5.058 ( 1.006 0.000 2.581) 2.770 5.081 ( -1.320 0.000 -0.711) 1.499 5.081 ( 1.320 0.000 -0.711) 1.499 5.235 ( -0.673 0.000 1.794) 1.916 5.235 ( 0.673 0.000 1.794) 1.916 5.251 ( -1.060 0.000 -3.050) 3.229 5.251 ( 1.060 0.000 -3.050) 3.229 5.289 ( -1.151 0.000 -0.832) 1.420 5.289 ( 1.151 0.000 -0.832) 1.420 5.400 ( -0.973 0.000 -4.754) 4.852 5.400 ( 0.973 0.000 -4.754) 4.852 5.500 ( -4.350 0.000 -0.596) 4.391 5.500 ( 4.350 0.000 -0.596) 4.391 5.565 ( -4.144 0.000 -4.941) 6.449 5.565 ( 4.144 0.000 -4.941) 6.449 5.952 ( -0.870 0.000 1.761) 1.964 5.952 ( 0.870 0.000 1.761) 1.964 6.524 ( -0.731 0.000 -0.958) 1.205 6.524 ( 0.731 0.000 -0.958) 1.205 7.718 ( -0.009 0.000 -0.389) 0.389 7.718 ( 0.009 0.000 -0.389) 0.389 ======================= Grid point 65 (28/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.000 0.050 5.491) 5.492 1.583 ( 0.000 -0.679 1.983) 2.096 1.646 ( 0.000 0.468 4.217) 4.243 1.665 ( 0.000 -1.346 -0.534) 1.448 1.688 ( 0.000 0.638 4.745) 4.788 1.728 ( 0.000 -2.787 6.256) 6.849 1.794 ( 0.000 1.986 8.301) 8.535 1.810 ( 0.000 3.659 5.330) 6.465 1.822 ( 0.000 0.279 9.069) 9.074 1.869 ( 0.000 -0.801 2.045) 2.196 1.934 ( 0.000 0.921 5.454) 5.532 1.979 ( 0.000 -2.720 3.543) 4.467 2.069 ( 0.000 2.083 2.964) 3.623 2.084 ( 0.000 1.164 4.214) 4.372 2.111 ( 0.000 2.176 4.828) 5.296 2.146 ( 0.000 1.930 3.685) 4.160 2.168 ( 0.000 -3.049 4.334) 5.299 2.174 ( 0.000 2.321 3.710) 4.376 2.187 ( 0.000 1.575 5.448) 5.672 2.224 ( 0.000 -3.130 8.671) 9.219 2.265 ( 0.000 -5.589 2.533) 6.136 2.272 ( 0.000 -2.943 0.010) 2.943 2.332 ( 0.000 1.834 3.225) 3.710 2.364 ( 0.000 -0.853 1.941) 2.121 2.433 ( 0.000 5.482 1.280) 5.630 2.555 ( 0.000 -3.754 -0.484) 3.785 2.629 ( 0.000 -1.425 -5.308) 5.496 2.631 ( 0.000 2.209 -2.421) 3.278 2.693 ( 0.000 -3.635 -0.991) 3.768 2.728 ( 0.000 -6.058 -4.515) 7.555 2.864 ( 0.000 4.388 1.607) 4.673 2.874 ( 0.000 7.432 4.019) 8.449 2.948 ( 0.000 0.186 0.313) 0.364 2.980 ( 0.000 -0.489 -1.638) 1.709 3.020 ( 0.000 0.966 5.916) 5.994 3.053 ( 0.000 -0.621 3.165) 3.225 3.071 ( 0.000 -0.986 1.646) 1.919 3.085 ( 0.000 -1.610 1.065) 1.931 3.096 ( 0.000 3.858 8.128) 8.997 3.174 ( 0.000 -1.827 2.276) 2.919 3.201 ( 0.000 0.220 1.554) 1.570 3.211 ( 0.000 -0.386 0.439) 0.584 3.222 ( 0.000 3.423 0.707) 3.495 3.258 ( 0.000 -2.360 0.435) 2.400 3.331 ( 0.000 1.802 -1.388) 2.275 3.342 ( 0.000 0.764 0.192) 0.788 3.352 ( 0.000 -0.068 7.660) 7.660 3.374 ( 0.000 -1.104 9.374) 9.439 3.381 ( 0.000 -1.198 6.603) 6.711 3.391 ( 0.000 -2.593 0.205) 2.601 3.479 ( 0.000 1.963 3.798) 4.276 3.492 ( 0.000 -2.155 -2.249) 3.115 3.505 ( 0.000 -1.155 3.065) 3.275 3.528 ( 0.000 -1.105 4.722) 4.849 3.629 ( 0.000 3.124 6.369) 7.094 3.681 ( 0.000 -1.291 7.704) 7.811 3.781 ( 0.000 1.979 1.110) 2.269 3.796 ( 0.000 -0.190 4.711) 4.715 3.813 ( 0.000 -1.451 4.403) 4.636 3.833 ( 0.000 -2.187 6.614) 6.967 3.845 ( 0.000 1.555 2.134) 2.641 3.866 ( 0.000 1.017 2.336) 2.548 3.943 ( 0.000 -0.461 0.874) 0.988 3.983 ( 0.000 -3.581 -0.899) 3.693 4.021 ( 0.000 4.372 -1.109) 4.510 4.096 ( 0.000 -1.811 1.171) 2.156 4.148 ( 0.000 0.530 -0.371) 0.647 4.153 ( 0.000 1.050 1.522) 1.849 4.171 ( 0.000 0.814 -2.500) 2.629 4.200 ( 0.000 -2.193 -1.095) 2.451 4.274 ( 0.000 0.637 2.644) 2.719 4.291 ( 0.000 -1.245 1.717) 2.121 4.338 ( 0.000 1.078 -3.683) 3.838 4.347 ( 0.000 0.953 0.350) 1.015 4.353 ( 0.000 2.653 -1.385) 2.993 4.367 ( 0.000 2.458 3.302) 4.117 4.407 ( 0.000 1.658 3.552) 3.919 4.415 ( 0.000 -1.567 3.961) 4.260 4.438 ( 0.000 -1.992 0.777) 2.138 4.449 ( 0.000 -0.305 2.351) 2.371 4.514 ( 0.000 -0.106 2.534) 2.536 4.563 ( 0.000 0.569 3.157) 3.208 4.591 ( 0.000 -0.668 0.805) 1.046 4.594 ( 0.000 -5.484 -0.265) 5.490 4.618 ( 0.000 0.978 0.376) 1.048 4.652 ( 0.000 -2.803 -0.337) 2.823 4.706 ( 0.000 1.559 3.332) 3.679 4.752 ( 0.000 -3.322 2.248) 4.011 4.769 ( 0.000 2.719 -2.011) 3.382 4.812 ( 0.000 0.194 -1.420) 1.434 4.856 ( 0.000 0.391 -0.877) 0.961 4.879 ( 0.000 3.629 -2.979) 4.695 4.938 ( 0.000 -1.093 1.550) 1.897 4.942 ( 0.000 2.568 0.719) 2.667 4.975 ( 0.000 1.184 -1.442) 1.865 5.015 ( 0.000 -2.711 0.283) 2.726 5.044 ( 0.000 3.601 -1.409) 3.867 5.073 ( 0.000 1.436 2.141) 2.578 5.085 ( 0.000 -1.827 -0.634) 1.934 5.090 ( 0.000 -0.204 -0.394) 0.444 5.098 ( 0.000 -1.428 -0.304) 1.460 5.124 ( 0.000 -1.879 2.990) 3.531 5.177 ( 0.000 -1.219 0.326) 1.262 5.192 ( 0.000 -2.329 -0.146) 2.333 5.249 ( 0.000 1.640 -2.605) 3.078 5.250 ( 0.000 1.889 -0.359) 1.923 5.278 ( 0.000 -0.149 -1.801) 1.807 5.279 ( 0.000 0.571 -0.351) 0.670 5.381 ( 0.000 0.885 -1.603) 1.831 5.397 ( 0.000 -0.895 -1.346) 1.617 5.403 ( 0.000 1.411 -4.332) 4.556 5.448 ( 0.000 -2.492 -4.046) 4.752 5.621 ( 0.000 1.690 -2.400) 2.935 5.646 ( 0.000 -0.772 -4.455) 4.521 5.946 ( 0.000 0.941 2.415) 2.591 5.968 ( 0.000 -1.061 0.726) 1.285 6.513 ( 0.000 0.555 -0.790) 0.966 6.530 ( 0.000 -1.026 -0.893) 1.360 7.718 ( 0.000 0.049 -0.338) 0.341 7.718 ( 0.000 0.033 -0.442) 0.443 ======================= Grid point 66 (29/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 1.715 -0.117 4.180) 4.520 1.597 ( 1.464 -0.580 1.358) 2.079 1.648 ( 0.060 -0.162 2.232) 2.239 1.654 ( -0.576 -0.581 -1.421) 1.640 1.699 ( 0.725 0.665 6.517) 6.591 1.728 ( -0.210 -1.309 7.248) 7.369 1.777 ( -0.027 2.513 7.427) 7.841 1.807 ( -0.977 -0.038 7.388) 7.452 1.817 ( -1.432 1.862 6.887) 7.276 1.861 ( -1.491 -1.198 2.377) 3.051 1.921 ( -3.998 -0.727 5.223) 6.618 1.944 ( 1.221 -1.229 5.997) 6.242 2.003 ( -4.383 2.854 5.871) 7.863 2.039 ( -2.086 0.184 5.540) 5.922 2.105 ( -0.946 2.179 6.113) 6.558 2.149 ( -2.328 3.544 3.076) 5.238 2.166 ( 0.257 -2.265 6.027) 6.444 2.196 ( 0.494 1.858 2.374) 3.055 2.217 ( 0.750 -1.940 4.330) 4.804 2.226 ( 0.516 -0.715 0.882) 1.247 2.288 ( 3.057 -3.620 0.747) 4.797 2.317 ( 2.369 -2.714 0.573) 3.648 2.345 ( 2.963 -0.665 4.273) 5.242 2.373 ( 3.467 -0.419 1.635) 3.856 2.475 ( 0.723 1.902 2.327) 3.091 2.553 ( 1.463 -2.386 2.566) 3.797 2.566 ( -4.791 0.326 -3.350) 5.855 2.626 ( -0.202 -0.923 -1.842) 2.070 2.678 ( -0.253 -0.469 -2.110) 2.177 2.739 ( -2.458 -4.058 -1.960) 5.133 2.845 ( -0.801 6.086 0.229) 6.143 2.861 ( -2.136 6.516 0.051) 6.858 2.954 ( 0.172 -2.130 -0.917) 2.325 2.964 ( -0.419 -2.145 2.736) 3.501 3.010 ( -0.424 0.979 4.600) 4.722 3.049 ( -0.786 -1.611 1.363) 2.252 3.071 ( 0.725 1.454 1.215) 2.029 3.103 ( 0.750 -1.262 0.672) 1.614 3.137 ( 3.514 1.579 9.343) 10.106 3.166 ( 0.516 0.137 4.008) 4.044 3.213 ( -0.675 2.379 1.165) 2.733 3.224 ( 1.693 1.261 1.459) 2.566 3.249 ( 3.278 -0.555 2.062) 3.912 3.270 ( 0.598 -0.177 1.198) 1.350 3.311 ( -1.823 -1.828 5.289) 5.885 3.346 ( 1.237 -0.811 1.997) 2.485 3.366 ( 2.284 1.129 -0.726) 2.650 3.382 ( 1.098 -2.739 1.492) 3.306 3.434 ( 4.759 0.160 4.590) 6.614 3.442 ( -0.589 -0.491 3.856) 3.932 3.492 ( 2.875 0.141 4.992) 5.762 3.501 ( 1.662 -0.207 1.609) 2.323 3.530 ( 3.003 0.313 5.076) 5.906 3.534 ( 0.597 -0.784 3.929) 4.051 3.595 ( -2.149 2.144 4.862) 5.731 3.649 ( -3.543 -0.951 7.563) 8.405 3.717 ( -4.269 0.345 4.673) 6.339 3.737 ( -4.813 -1.976 4.334) 6.772 3.773 ( -3.188 2.410 4.321) 5.886 3.830 ( -3.123 -1.884 8.332) 9.095 3.884 ( 2.667 -0.689 -1.038) 2.944 3.896 ( 2.285 -0.949 -0.622) 2.552 3.943 ( 0.904 1.466 0.708) 1.863 3.993 ( 0.934 -2.854 -0.508) 3.046 4.027 ( 0.488 3.948 -1.899) 4.408 4.075 ( -3.239 -0.847 -0.059) 3.348 4.120 ( -0.753 0.886 -1.586) 1.967 4.138 ( -1.794 -0.389 0.051) 1.836 4.168 ( -0.479 -0.122 0.570) 0.754 4.202 ( -0.517 -2.388 0.305) 2.462 4.275 ( -1.643 3.741 2.835) 4.973 4.297 ( 0.480 0.699 0.457) 0.964 4.321 ( 2.439 -1.139 0.954) 2.856 4.340 ( -0.502 -0.791 -1.935) 2.150 4.364 ( -0.502 1.998 0.218) 2.071 4.381 ( 0.579 1.180 1.615) 2.082 4.385 ( 0.164 0.464 2.085) 2.142 4.412 ( -0.841 -1.367 1.948) 2.524 4.450 ( 0.463 -0.096 2.693) 2.734 4.460 ( -0.928 -1.729 2.380) 3.085 4.513 ( 1.345 1.804 -1.616) 2.771 4.548 ( -0.726 0.056 2.214) 2.330 4.561 ( -0.961 -0.509 0.292) 1.126 4.589 ( -0.251 -3.001 1.311) 3.285 4.688 ( 3.422 0.865 1.008) 3.671 4.703 ( 0.567 0.232 1.305) 1.442 4.715 ( 4.843 -1.559 0.464) 5.109 4.725 ( -1.813 -1.573 0.800) 2.529 4.762 ( -0.392 1.048 0.653) 1.296 4.787 ( -0.780 -0.416 -0.399) 0.970 4.865 ( -0.901 1.830 -1.074) 2.305 4.905 ( 1.995 3.717 -0.395) 4.237 4.930 ( -3.342 -0.510 -0.672) 3.447 4.953 ( 1.786 -0.902 -0.207) 2.011 4.964 ( 0.779 0.209 2.143) 2.290 5.017 ( -0.598 -1.750 -0.725) 1.986 5.036 ( -1.036 1.867 0.434) 2.179 5.044 ( -1.597 0.244 2.081) 2.635 5.067 ( -0.663 1.347 -0.583) 1.611 5.078 ( -1.742 -1.118 1.220) 2.403 5.105 ( -1.327 -0.166 0.984) 1.660 5.111 ( 0.321 0.396 -0.553) 0.752 5.170 ( -0.062 -2.222 -0.134) 2.227 5.196 ( -0.102 -3.152 -0.403) 3.179 5.258 ( 0.628 1.639 -0.409) 1.802 5.267 ( 1.667 1.228 -1.714) 2.687 5.277 ( 0.032 0.660 -0.407) 0.776 5.292 ( 0.991 -0.345 -1.781) 2.067 5.390 ( 0.737 0.708 -2.027) 2.270 5.399 ( 0.359 -0.417 -2.911) 2.963 5.439 ( 3.397 1.122 -2.901) 4.606 5.475 ( 2.919 -2.124 -4.027) 5.409 5.594 ( -2.827 1.819 -2.620) 4.262 5.622 ( -2.694 -0.867 -4.614) 5.413 5.947 ( 0.154 0.683 2.326) 2.429 5.962 ( -0.534 -0.686 1.172) 1.459 6.515 ( 0.189 0.311 -0.839) 0.914 6.527 ( -0.340 -0.805 -0.911) 1.263 7.718 ( 0.016 0.043 -0.360) 0.363 7.718 ( 0.012 0.029 -0.422) 0.424 ======================= Grid point 67 (30/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.417 -0.514 1.763) 1.882 1.616 ( 0.417 -0.514 1.763) 1.882 1.646 ( -0.436 -0.246 -1.728) 1.799 1.646 ( 0.436 -0.246 -1.728) 1.799 1.716 ( -1.096 0.864 7.767) 7.892 1.716 ( 1.096 0.864 7.767) 7.892 1.788 ( -0.728 1.576 8.210) 8.391 1.788 ( 0.728 1.576 8.210) 8.391 1.811 ( -2.316 -2.359 6.118) 6.954 1.811 ( 2.316 -2.359 6.118) 6.954 1.914 ( -2.685 2.667 6.788) 7.772 1.914 ( 2.685 2.667 6.788) 7.772 2.000 ( -2.603 -1.733 4.168) 5.210 2.000 ( 2.603 -1.733 4.168) 5.210 2.106 ( -1.607 3.990 6.118) 7.478 2.106 ( 1.607 3.990 6.118) 7.478 2.184 ( -1.559 -1.809 3.727) 4.427 2.184 ( 1.559 -1.809 3.727) 4.427 2.223 ( -0.647 -1.586 0.970) 1.969 2.223 ( 0.647 -1.586 0.970) 1.969 2.329 ( -0.988 -2.507 0.368) 2.720 2.329 ( 0.988 -2.507 0.368) 2.720 2.425 ( -4.610 1.344 2.872) 5.595 2.425 ( 4.610 1.344 2.872) 5.595 2.465 ( -5.609 -1.309 0.618) 5.793 2.465 ( 5.609 -1.309 0.618) 5.793 2.626 ( -3.506 0.784 1.250) 3.803 2.626 ( 3.506 0.784 1.250) 3.803 2.673 ( -3.030 -2.412 -1.261) 4.073 2.673 ( 3.030 -2.412 -1.261) 4.073 2.836 ( -0.387 5.840 -0.529) 5.877 2.836 ( 0.387 5.840 -0.529) 5.877 2.951 ( -0.529 -3.820 -0.175) 3.861 2.951 ( 0.529 -3.820 -0.175) 3.861 3.032 ( -1.325 0.424 1.988) 2.426 3.032 ( 1.325 0.424 1.988) 2.426 3.093 ( -1.666 0.744 2.352) 2.976 3.093 ( 1.666 0.744 2.352) 2.976 3.176 ( -0.227 0.565 5.476) 5.510 3.176 ( 0.227 0.565 5.476) 5.510 3.219 ( -2.085 3.195 3.020) 4.866 3.219 ( 2.085 3.195 3.020) 4.866 3.279 ( -0.922 -0.204 2.010) 2.221 3.279 ( 0.922 -0.204 2.010) 2.221 3.338 ( -4.021 -4.364 3.192) 6.738 3.338 ( 4.021 -4.364 3.192) 6.738 3.388 ( -0.895 -0.284 0.728) 1.188 3.388 ( 0.895 -0.284 0.728) 1.188 3.458 ( -3.139 2.344 3.054) 4.967 3.458 ( 3.139 2.344 3.054) 4.967 3.508 ( -1.278 -0.715 3.824) 4.095 3.508 ( 1.278 -0.715 3.824) 4.095 3.567 ( -2.975 0.859 4.580) 5.528 3.567 ( 2.975 0.859 4.580) 5.528 3.625 ( -6.186 0.834 6.264) 8.843 3.625 ( 6.186 0.834 6.264) 8.843 3.651 ( -5.003 -1.188 7.299) 8.928 3.651 ( 5.003 -1.188 7.299) 8.928 3.758 ( -2.659 -2.107 3.207) 4.669 3.758 ( 2.659 -2.107 3.207) 4.669 3.914 ( -0.585 0.890 -1.091) 1.525 3.914 ( 0.585 0.890 -1.091) 1.525 3.992 ( -3.842 -0.463 1.660) 4.211 3.992 ( 3.842 -0.463 1.660) 4.211 4.021 ( -1.772 -0.047 -2.395) 2.980 4.021 ( 1.772 -0.047 -2.395) 2.980 4.120 ( -0.548 -0.388 -2.144) 2.247 4.120 ( 0.548 -0.388 -2.144) 2.247 4.171 ( -1.762 1.441 1.229) 2.587 4.171 ( 1.762 1.441 1.229) 2.587 4.287 ( -2.469 -0.693 2.341) 3.473 4.287 ( 2.469 -0.693 2.341) 3.473 4.342 ( -1.834 0.269 -0.267) 1.872 4.342 ( 1.834 0.269 -0.267) 1.872 4.366 ( -1.854 -1.100 0.890) 2.332 4.366 ( 1.854 -1.100 0.890) 2.332 4.403 ( -0.772 1.194 1.273) 1.908 4.403 ( 0.772 1.194 1.273) 1.908 4.449 ( -1.047 0.815 1.894) 2.312 4.449 ( 1.047 0.815 1.894) 2.312 4.531 ( -1.057 -1.544 0.265) 1.890 4.531 ( 1.057 -1.544 0.265) 1.890 4.575 ( -1.400 0.758 -0.160) 1.600 4.575 ( 1.400 0.758 -0.160) 1.600 4.698 ( -0.586 -0.354 -0.269) 0.735 4.698 ( 0.586 -0.354 -0.269) 0.735 4.742 ( -1.837 1.297 2.706) 3.518 4.742 ( 1.837 1.297 2.706) 3.518 4.801 ( -3.511 -1.092 0.853) 3.774 4.801 ( 3.511 -1.092 0.853) 3.774 4.847 ( -4.290 -1.097 -1.128) 4.570 4.847 ( 4.290 -1.097 -1.128) 4.570 4.951 ( -2.137 2.371 1.293) 3.444 4.951 ( 2.137 2.371 1.293) 3.444 4.993 ( -1.984 -1.521 0.196) 2.508 4.993 ( 1.984 -1.521 0.196) 2.508 5.026 ( -0.482 0.790 2.489) 2.656 5.026 ( 0.482 0.790 2.489) 2.656 5.059 ( -0.397 -0.153 -0.212) 0.476 5.059 ( 0.397 -0.153 -0.212) 0.476 5.101 ( -0.775 2.268 -0.131) 2.400 5.101 ( 0.775 2.268 -0.131) 2.400 5.184 ( -1.077 -3.838 -0.529) 4.021 5.184 ( 1.077 -3.838 -0.529) 4.021 5.269 ( -0.522 0.786 -0.604) 1.120 5.269 ( 0.522 0.786 -0.604) 1.120 5.296 ( -0.733 0.434 -1.606) 1.818 5.296 ( 0.733 0.434 -1.606) 1.818 5.400 ( -0.282 0.048 -2.819) 2.833 5.400 ( 0.282 0.048 -2.819) 2.833 5.506 ( -2.789 0.383 -2.402) 3.700 5.506 ( 2.789 0.383 -2.402) 3.700 5.563 ( -2.566 -0.134 -4.674) 5.334 5.563 ( 2.566 -0.134 -4.674) 5.334 5.953 ( -0.439 0.057 1.927) 1.977 5.953 ( 0.439 0.057 1.927) 1.977 6.520 ( -0.373 -0.259 -0.910) 1.017 6.520 ( 0.373 -0.259 -0.910) 1.017 7.719 ( -0.006 0.031 -0.393) 0.394 7.719 ( 0.006 0.031 -0.393) 0.394 ======================= Grid point 75 (31/42) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.000 0.000 -5.494) 5.494 1.551 ( 0.000 0.000 -6.165) 6.165 1.568 ( 0.000 0.000 -5.426) 5.426 1.582 ( 0.000 0.000 -4.478) 4.478 1.855 ( 0.000 0.000 3.415) 3.415 1.870 ( 0.000 0.000 3.951) 3.951 1.888 ( 0.000 0.000 4.256) 4.256 1.928 ( 0.000 0.000 8.769) 8.769 1.991 ( 0.000 0.000 6.150) 6.150 1.992 ( 0.000 0.000 3.676) 3.676 1.994 ( 0.000 0.000 -1.798) 1.798 2.042 ( 0.000 0.000 5.909) 5.909 2.107 ( 0.000 0.000 1.502) 1.502 2.119 ( 0.000 0.000 2.276) 2.276 2.125 ( 0.000 0.000 -0.267) 0.267 2.167 ( 0.000 0.000 2.189) 2.189 2.218 ( 0.000 0.000 -0.385) 0.385 2.242 ( 0.000 0.000 0.890) 0.890 2.255 ( 0.000 0.000 2.535) 2.535 2.288 ( 0.000 0.000 3.098) 3.098 2.326 ( 0.000 0.000 -2.967) 2.967 2.355 ( 0.000 0.000 0.061) 0.061 2.423 ( 0.000 0.000 4.123) 4.123 2.447 ( 0.000 0.000 5.691) 5.691 2.465 ( 0.000 0.000 6.391) 6.391 2.539 ( 0.000 0.000 -0.973) 0.973 2.641 ( 0.000 0.000 0.297) 0.297 2.674 ( 0.000 0.000 3.457) 3.457 2.697 ( 0.000 0.000 -4.244) 4.244 2.758 ( 0.000 0.000 -2.975) 2.975 2.778 ( 0.000 0.000 0.883) 0.883 2.794 ( 0.000 0.000 0.582) 0.582 2.859 ( 0.000 0.000 -3.326) 3.326 2.902 ( 0.000 0.000 -2.438) 2.438 3.043 ( 0.000 0.000 -1.777) 1.777 3.082 ( 0.000 0.000 1.707) 1.707 3.095 ( 0.000 0.000 -2.899) 2.899 3.097 ( 0.000 0.000 -1.193) 1.193 3.151 ( 0.000 0.000 -2.369) 2.369 3.175 ( 0.000 0.000 -0.714) 0.714 3.182 ( 0.000 0.000 1.969) 1.969 3.223 ( 0.000 0.000 3.953) 3.953 3.275 ( 0.000 0.000 3.003) 3.003 3.280 ( 0.000 0.000 -3.153) 3.153 3.317 ( 0.000 0.000 -0.394) 0.394 3.343 ( 0.000 0.000 2.427) 2.427 3.374 ( 0.000 0.000 -3.507) 3.507 3.456 ( 0.000 0.000 -1.144) 1.144 3.467 ( 0.000 0.000 1.340) 1.340 3.534 ( 0.000 0.000 1.405) 1.405 3.544 ( 0.000 0.000 9.690) 9.690 3.586 ( 0.000 0.000 7.278) 7.278 3.692 ( 0.000 0.000 3.328) 3.328 3.705 ( 0.000 0.000 6.816) 6.816 3.713 ( 0.000 0.000 6.015) 6.015 3.733 ( 0.000 0.000 2.960) 2.960 3.748 ( 0.000 0.000 1.194) 1.194 3.778 ( 0.000 0.000 -1.904) 1.904 3.817 ( 0.000 0.000 -2.270) 2.270 3.836 ( 0.000 0.000 -1.071) 1.071 3.881 ( 0.000 0.000 -1.422) 1.422 3.994 ( 0.000 0.000 -2.411) 2.411 4.010 ( 0.000 0.000 9.131) 9.131 4.076 ( 0.000 0.000 -1.553) 1.553 4.078 ( 0.000 0.000 5.758) 5.758 4.120 ( 0.000 0.000 4.139) 4.139 4.124 ( 0.000 0.000 -0.460) 0.460 4.142 ( 0.000 0.000 -1.010) 1.010 4.163 ( 0.000 0.000 -2.204) 2.204 4.200 ( 0.000 0.000 1.585) 1.585 4.297 ( 0.000 0.000 0.925) 0.925 4.330 ( 0.000 0.000 2.225) 2.225 4.339 ( 0.000 0.000 3.217) 3.217 4.357 ( 0.000 0.000 -0.195) 0.195 4.377 ( 0.000 0.000 1.218) 1.218 4.405 ( 0.000 0.000 -1.125) 1.125 4.436 ( 0.000 0.000 2.737) 2.737 4.456 ( 0.000 0.000 5.147) 5.147 4.494 ( 0.000 0.000 3.192) 3.192 4.543 ( 0.000 0.000 -3.300) 3.300 4.554 ( 0.000 0.000 5.985) 5.985 4.584 ( 0.000 0.000 3.506) 3.506 4.598 ( 0.000 0.000 1.000) 1.000 4.614 ( 0.000 0.000 0.863) 0.863 4.712 ( 0.000 0.000 1.015) 1.015 4.715 ( 0.000 0.000 0.626) 0.626 4.734 ( 0.000 0.000 3.174) 3.174 4.752 ( 0.000 0.000 2.076) 2.076 4.761 ( 0.000 0.000 0.321) 0.321 4.763 ( 0.000 0.000 -1.764) 1.764 4.837 ( 0.000 0.000 -2.611) 2.611 4.854 ( 0.000 0.000 5.245) 5.245 4.917 ( 0.000 0.000 1.210) 1.210 4.947 ( 0.000 0.000 -0.882) 0.882 4.969 ( 0.000 0.000 1.944) 1.944 5.013 ( 0.000 0.000 1.907) 1.907 5.014 ( 0.000 0.000 -2.832) 2.832 5.055 ( 0.000 0.000 -4.661) 4.661 5.095 ( 0.000 0.000 -0.167) 0.167 5.120 ( 0.000 0.000 1.377) 1.377 5.133 ( 0.000 0.000 1.474) 1.474 5.137 ( 0.000 0.000 -4.788) 4.788 5.161 ( 0.000 0.000 -2.346) 2.346 5.174 ( 0.000 0.000 -0.359) 0.359 5.208 ( 0.000 0.000 -2.522) 2.522 5.214 ( 0.000 0.000 -1.833) 1.833 5.269 ( 0.000 0.000 2.860) 2.860 5.304 ( 0.000 0.000 3.492) 3.492 5.348 ( 0.000 0.000 -0.738) 0.738 5.356 ( 0.000 0.000 0.726) 0.726 5.371 ( 0.000 0.000 -0.865) 0.865 5.422 ( 0.000 0.000 -1.601) 1.601 5.507 ( 0.000 0.000 -8.339) 8.339 5.552 ( 0.000 0.000 -3.964) 3.964 5.977 ( 0.000 0.000 1.039) 1.039 5.981 ( 0.000 0.000 0.345) 0.345 6.500 ( 0.000 0.000 -0.059) 0.059 6.522 ( 0.000 0.000 -0.928) 0.928 7.712 ( 0.000 0.000 -0.135) 0.135 7.713 ( 0.000 0.000 -0.153) 0.153 ======================= Grid point 76 (32/42) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.842 0.000 -6.043) 6.101 1.542 ( -1.003 0.000 -7.107) 7.178 1.568 ( -0.005 0.000 -4.573) 4.573 1.579 ( -0.349 0.000 -4.682) 4.695 1.852 ( -1.644 0.000 2.005) 2.593 1.854 ( -0.369 0.000 5.257) 5.270 1.878 ( -0.619 0.000 0.610) 0.869 1.898 ( -1.876 0.000 7.568) 7.797 1.962 ( -1.933 0.000 6.276) 6.567 1.969 ( -1.435 0.000 5.210) 5.404 2.002 ( -0.339 0.000 -0.213) 0.400 2.023 ( -2.296 0.000 4.487) 5.040 2.114 ( 0.958 0.000 0.704) 1.189 2.125 ( 0.250 0.000 3.692) 3.700 2.142 ( 1.373 0.000 4.334) 4.547 2.178 ( -0.535 0.000 0.223) 0.580 2.199 ( 0.674 0.000 2.714) 2.797 2.219 ( 0.129 0.000 -0.196) 0.235 2.288 ( 0.254 0.000 2.529) 2.542 2.303 ( -0.270 0.000 0.811) 0.854 2.322 ( 1.454 0.000 -0.221) 1.471 2.358 ( -0.236 0.000 0.608) 0.653 2.451 ( 0.057 0.000 4.340) 4.340 2.463 ( 0.947 0.000 4.631) 4.727 2.485 ( 4.411 0.000 2.233) 4.944 2.580 ( 3.501 0.000 -1.079) 3.663 2.584 ( -3.588 0.000 0.914) 3.703 2.682 ( -1.005 0.000 1.840) 2.097 2.692 ( -1.341 0.000 -6.318) 6.459 2.697 ( -0.285 0.000 3.896) 3.906 2.740 ( -3.169 0.000 0.857) 3.283 2.775 ( -3.410 0.000 -1.101) 3.583 2.905 ( 5.409 0.000 -1.221) 5.545 2.970 ( 1.964 0.000 -2.579) 3.242 3.043 ( -0.278 0.000 -1.859) 1.880 3.067 ( -2.110 0.000 -2.759) 3.473 3.070 ( -0.488 0.000 0.760) 0.903 3.095 ( -0.788 0.000 -1.010) 1.281 3.155 ( 0.527 0.000 -0.998) 1.128 3.167 ( -0.438 0.000 -0.992) 1.084 3.240 ( 5.067 0.000 -1.224) 5.213 3.251 ( 2.581 0.000 3.998) 4.759 3.302 ( 3.452 0.000 3.202) 4.709 3.313 ( 2.555 0.000 -1.327) 2.879 3.330 ( 0.236 0.000 0.899) 0.930 3.363 ( -0.352 0.000 -2.407) 2.433 3.392 ( 6.374 0.000 1.530) 6.555 3.445 ( -2.464 0.000 3.606) 4.367 3.462 ( 0.412 0.000 -1.449) 1.506 3.513 ( -1.674 0.000 5.119) 5.386 3.517 ( -2.438 0.000 1.758) 3.005 3.621 ( -5.623 0.000 1.270) 5.765 3.672 ( 5.411 0.000 7.418) 9.181 3.701 ( 0.982 0.000 6.387) 6.462 3.702 ( -0.706 0.000 5.406) 5.452 3.729 ( -0.291 0.000 -0.294) 0.414 3.771 ( -1.013 0.000 1.232) 1.595 3.780 ( 0.606 0.000 3.818) 3.866 3.810 ( 2.014 0.000 0.200) 2.024 3.862 ( 1.476 0.000 -2.100) 2.567 3.882 ( 0.004 0.000 -0.169) 0.169 3.970 ( -2.107 0.000 -1.119) 2.386 4.003 ( -3.559 0.000 1.011) 3.700 4.017 ( -0.966 0.000 5.189) 5.278 4.040 ( -4.250 0.000 4.334) 6.070 4.074 ( -4.008 0.000 -1.010) 4.133 4.122 ( 0.505 0.000 2.658) 2.705 4.166 ( -0.882 0.000 -1.011) 1.342 4.183 ( 3.103 0.000 0.717) 3.185 4.240 ( 1.215 0.000 1.845) 2.209 4.287 ( -0.855 0.000 2.007) 2.181 4.299 ( -2.676 0.000 -0.169) 2.682 4.329 ( -0.128 0.000 1.807) 1.812 4.340 ( -0.901 0.000 0.903) 1.276 4.392 ( 0.822 0.000 2.082) 2.238 4.405 ( 0.011 0.000 1.948) 1.948 4.424 ( -0.323 0.000 -0.061) 0.329 4.450 ( -0.895 0.000 -0.206) 0.918 4.486 ( 1.026 0.000 0.581) 1.179 4.518 ( -0.752 0.000 5.977) 6.024 4.556 ( -3.281 0.000 -1.809) 3.746 4.583 ( -0.588 0.000 3.923) 3.967 4.590 ( -0.698 0.000 1.606) 1.751 4.601 ( 0.166 0.000 3.109) 3.113 4.721 ( 1.242 0.000 3.076) 3.317 4.723 ( -1.039 0.000 -0.202) 1.058 4.725 ( 0.492 0.000 0.094) 0.501 4.754 ( 2.205 0.000 2.046) 3.008 4.797 ( 1.013 0.000 1.208) 1.577 4.805 ( 3.415 0.000 1.379) 3.683 4.868 ( 2.180 0.000 -0.001) 2.180 4.871 ( 2.525 0.000 3.835) 4.591 4.937 ( 0.178 0.000 1.331) 1.343 4.945 ( 2.107 0.000 -1.269) 2.460 4.947 ( -1.700 0.000 1.202) 2.082 4.997 ( -2.062 0.000 -3.067) 3.695 5.019 ( -2.448 0.000 -1.789) 3.032 5.034 ( -0.891 0.000 -1.981) 2.172 5.092 ( 0.095 0.000 -0.664) 0.671 5.095 ( -0.082 0.000 1.447) 1.449 5.129 ( -0.291 0.000 1.297) 1.329 5.138 ( 0.025 0.000 1.374) 1.374 5.178 ( 1.265 0.000 -2.325) 2.647 5.195 ( 0.057 0.000 -0.286) 0.292 5.213 ( 1.009 0.000 -5.218) 5.315 5.214 ( -0.244 0.000 -2.316) 2.329 5.276 ( 0.904 0.000 2.563) 2.718 5.298 ( -0.066 0.000 2.748) 2.749 5.356 ( -0.018 0.000 0.253) 0.253 5.361 ( -0.379 0.000 -0.124) 0.399 5.391 ( 3.338 0.000 -2.094) 3.941 5.428 ( 0.826 0.000 -2.392) 2.531 5.490 ( -1.860 0.000 -7.590) 7.814 5.528 ( -2.604 0.000 -3.555) 4.407 5.977 ( 0.033 0.000 0.979) 0.980 5.980 ( -0.103 0.000 0.503) 0.514 6.502 ( 0.221 0.000 -0.213) 0.307 6.518 ( -0.471 0.000 -0.826) 0.951 7.712 ( 0.035 0.000 -0.141) 0.145 7.713 ( -0.006 0.000 -0.153) 0.153 ======================= Grid point 77 (33/42) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -1.237 0.000 -7.105) 7.212 1.521 ( 1.237 0.000 -7.105) 7.212 1.571 ( -0.415 0.000 -4.553) 4.572 1.571 ( 0.415 0.000 -4.553) 4.572 1.837 ( -0.504 0.000 3.047) 3.088 1.837 ( 0.504 0.000 3.047) 3.088 1.882 ( -0.463 0.000 2.091) 2.141 1.882 ( 0.463 0.000 2.091) 2.141 1.950 ( -0.510 0.000 7.133) 7.151 1.950 ( 0.510 0.000 7.133) 7.151 1.991 ( -0.240 0.000 3.326) 3.335 1.991 ( 0.240 0.000 3.326) 3.335 2.142 ( -0.914 0.000 3.710) 3.821 2.142 ( 0.914 0.000 3.710) 3.821 2.147 ( -2.135 0.000 1.335) 2.519 2.147 ( 2.135 0.000 1.335) 2.519 2.219 ( -0.429 0.000 0.881) 0.980 2.219 ( 0.429 0.000 0.881) 0.980 2.292 ( -0.115 0.000 0.772) 0.781 2.292 ( 0.115 0.000 0.772) 0.781 2.348 ( -0.881 0.000 2.615) 2.759 2.348 ( 0.881 0.000 2.615) 2.759 2.457 ( -0.789 0.000 1.929) 2.084 2.457 ( 0.789 0.000 1.929) 2.084 2.547 ( -1.951 0.000 2.509) 3.178 2.547 ( 1.951 0.000 2.509) 3.178 2.645 ( -3.566 0.000 -3.015) 4.669 2.645 ( 3.566 0.000 -3.015) 4.669 2.683 ( -2.047 0.000 0.817) 2.205 2.683 ( 2.047 0.000 0.817) 2.205 2.732 ( -2.349 0.000 1.945) 3.050 2.732 ( 2.349 0.000 1.945) 3.050 2.967 ( -1.729 0.000 -2.066) 2.693 2.967 ( 1.729 0.000 -2.066) 2.693 3.040 ( -0.474 0.000 -2.091) 2.144 3.040 ( 0.474 0.000 -2.091) 2.144 3.075 ( -1.027 0.000 -0.107) 1.033 3.075 ( 1.027 0.000 -0.107) 1.033 3.163 ( -0.237 0.000 -0.802) 0.837 3.163 ( 0.237 0.000 -0.802) 0.837 3.290 ( -0.401 0.000 0.116) 0.418 3.290 ( 0.401 0.000 0.116) 0.418 3.327 ( -0.105 0.000 2.369) 2.371 3.327 ( 0.105 0.000 2.369) 2.371 3.393 ( -2.862 0.000 0.459) 2.898 3.393 ( 2.862 0.000 0.459) 2.898 3.416 ( -7.584 0.000 1.223) 7.682 3.416 ( 7.584 0.000 1.223) 7.682 3.480 ( -1.234 0.000 1.242) 1.751 3.480 ( 1.234 0.000 1.242) 1.751 3.524 ( -6.178 0.000 0.638) 6.211 3.524 ( 6.178 0.000 0.638) 6.211 3.686 ( -0.493 0.000 6.166) 6.186 3.686 ( 0.493 0.000 6.166) 6.186 3.730 ( -1.495 0.000 2.635) 3.030 3.730 ( 1.495 0.000 2.635) 3.030 3.807 ( -1.623 0.000 5.046) 5.301 3.807 ( 1.623 0.000 5.046) 5.301 3.837 ( -3.300 0.000 -0.655) 3.365 3.837 ( 3.300 0.000 -0.655) 3.365 3.915 ( -3.547 0.000 -0.274) 3.557 3.915 ( 3.547 0.000 -0.274) 3.557 3.970 ( -1.509 0.000 1.864) 2.399 3.970 ( 1.509 0.000 1.864) 2.399 4.024 ( -1.424 0.000 0.864) 1.665 4.024 ( 1.424 0.000 0.864) 1.665 4.138 ( -1.602 0.000 1.262) 2.039 4.138 ( 1.602 0.000 1.262) 2.039 4.219 ( -1.577 0.000 3.947) 4.250 4.219 ( 1.577 0.000 3.947) 4.250 4.284 ( -0.332 0.000 -2.400) 2.423 4.284 ( 0.332 0.000 -2.400) 2.423 4.329 ( -0.300 0.000 1.394) 1.426 4.329 ( 0.300 0.000 1.394) 1.426 4.403 ( -0.683 0.000 2.153) 2.258 4.403 ( 0.683 0.000 2.153) 2.258 4.444 ( -3.453 0.000 0.846) 3.555 4.444 ( 3.453 0.000 0.846) 3.555 4.490 ( -3.482 0.000 -3.315) 4.807 4.490 ( 3.482 0.000 -3.315) 4.807 4.551 ( -2.102 0.000 5.772) 6.143 4.551 ( 2.102 0.000 5.772) 6.143 4.593 ( -1.117 0.000 3.677) 3.843 4.593 ( 1.117 0.000 3.677) 3.843 4.723 ( -0.352 0.000 -0.267) 0.442 4.723 ( 0.352 0.000 -0.267) 0.442 4.757 ( -1.548 0.000 3.047) 3.417 4.757 ( 1.548 0.000 3.047) 3.417 4.822 ( -1.620 0.000 0.842) 1.826 4.822 ( 1.620 0.000 0.842) 1.826 4.901 ( -0.968 0.000 2.091) 2.305 4.901 ( 0.968 0.000 2.091) 2.305 4.936 ( -0.661 0.000 0.328) 0.738 4.936 ( 0.661 0.000 0.328) 0.738 4.972 ( -0.110 0.000 -2.690) 2.692 4.972 ( 0.110 0.000 -2.690) 2.692 4.999 ( -3.168 0.000 -0.497) 3.206 4.999 ( 3.168 0.000 -0.497) 3.206 5.101 ( -0.296 0.000 1.693) 1.719 5.101 ( 0.296 0.000 1.693) 1.719 5.128 ( -0.254 0.000 2.272) 2.286 5.128 ( 0.254 0.000 2.272) 2.286 5.196 ( -0.283 0.000 -1.976) 1.996 5.196 ( 0.283 0.000 -1.976) 1.996 5.213 ( -0.793 0.000 -4.585) 4.653 5.213 ( 0.793 0.000 -4.585) 4.653 5.294 ( -0.702 0.000 2.532) 2.628 5.294 ( 0.702 0.000 2.532) 2.628 5.356 ( -0.105 0.000 -0.557) 0.567 5.356 ( 0.105 0.000 -0.557) 0.567 5.448 ( -2.534 0.000 -5.188) 5.774 5.448 ( 2.534 0.000 -5.188) 5.774 5.467 ( -3.737 0.000 -2.727) 4.627 5.467 ( 3.737 0.000 -2.727) 4.627 5.978 ( -0.082 0.000 0.790) 0.794 5.978 ( 0.082 0.000 0.790) 0.794 6.508 ( -0.488 0.000 -0.545) 0.732 6.508 ( 0.488 0.000 -0.545) 0.732 7.713 ( -0.029 0.000 -0.149) 0.152 7.713 ( 0.029 0.000 -0.149) 0.152 ======================= Grid point 80 (34/42) ======================= q-point: ( 0.00 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 1.517 -5.278) 5.492 1.541 ( 0.000 -1.336 -4.832) 5.014 1.563 ( 0.000 0.024 -6.318) 6.318 1.573 ( 0.000 -0.735 -5.207) 5.259 1.867 ( 0.000 0.684 6.009) 6.047 1.869 ( 0.000 0.063 5.893) 5.893 1.913 ( 0.000 -0.416 4.631) 4.650 1.914 ( 0.000 1.031 2.094) 2.334 1.965 ( 0.000 -0.205 6.049) 6.052 1.983 ( 0.000 -0.691 4.181) 4.238 2.029 ( 0.000 2.250 2.399) 3.289 2.067 ( 0.000 -1.561 4.820) 5.066 2.105 ( 0.000 2.656 0.912) 2.808 2.115 ( 0.000 0.683 1.585) 1.726 2.143 ( 0.000 0.143 -0.671) 0.686 2.176 ( 0.000 -1.514 1.262) 1.971 2.212 ( 0.000 2.385 -0.038) 2.385 2.262 ( 0.000 1.734 1.464) 2.270 2.263 ( 0.000 0.023 1.291) 1.291 2.301 ( 0.000 -1.412 0.848) 1.647 2.303 ( 0.000 0.268 2.314) 2.330 2.316 ( 0.000 -3.789 0.797) 3.872 2.423 ( 0.000 0.722 4.186) 4.248 2.444 ( 0.000 -0.632 4.752) 4.793 2.484 ( 0.000 2.107 4.624) 5.082 2.530 ( 0.000 -1.188 0.584) 1.324 2.597 ( 0.000 -2.377 1.663) 2.901 2.630 ( 0.000 -2.145 1.072) 2.398 2.660 ( 0.000 -3.486 -1.765) 3.908 2.668 ( 0.000 -2.544 -1.759) 3.092 2.853 ( 0.000 2.928 -1.666) 3.369 2.872 ( 0.000 1.049 -2.443) 2.659 2.901 ( 0.000 6.643 -2.432) 7.074 2.929 ( 0.000 2.773 -2.255) 3.574 3.045 ( 0.000 0.268 -1.418) 1.443 3.067 ( 0.000 -1.400 -1.673) 2.181 3.082 ( 0.000 -2.811 0.260) 2.823 3.083 ( 0.000 -1.781 0.952) 2.019 3.118 ( 0.000 -1.635 -2.750) 3.200 3.135 ( 0.000 -3.024 -3.286) 4.466 3.195 ( 0.000 -0.367 -1.782) 1.819 3.203 ( 0.000 0.162 -0.567) 0.590 3.296 ( 0.000 1.761 -0.680) 1.887 3.298 ( 0.000 -0.707 -1.047) 1.263 3.304 ( 0.000 -0.491 1.859) 1.922 3.320 ( 0.000 0.891 4.689) 4.773 3.409 ( 0.000 3.353 0.502) 3.390 3.467 ( 0.000 -0.780 1.051) 1.309 3.488 ( 0.000 1.961 2.998) 3.583 3.520 ( 0.000 -1.254 5.486) 5.628 3.593 ( 0.000 3.200 6.952) 7.653 3.593 ( 0.000 2.212 7.711) 8.022 3.643 ( 0.000 -3.719 8.628) 9.395 3.685 ( 0.000 -3.886 7.226) 8.205 3.732 ( 0.000 3.093 1.631) 3.496 3.760 ( 0.000 1.572 -1.402) 2.106 3.794 ( 0.000 0.854 -1.824) 2.014 3.802 ( 0.000 0.574 -1.720) 1.813 3.815 ( 0.000 0.674 0.558) 0.874 3.817 ( 0.000 0.240 -1.428) 1.448 3.910 ( 0.000 3.449 2.859) 4.480 3.971 ( 0.000 -2.339 0.082) 2.340 4.027 ( 0.000 1.772 3.723) 4.123 4.036 ( 0.000 -2.308 5.154) 5.648 4.059 ( 0.000 -3.032 3.862) 4.910 4.099 ( 0.000 1.794 -1.563) 2.380 4.122 ( 0.000 -4.887 -1.025) 4.993 4.128 ( 0.000 -0.769 -0.487) 0.910 4.160 ( 0.000 0.869 -0.444) 0.976 4.179 ( 0.000 -1.226 -1.035) 1.604 4.296 ( 0.000 0.469 0.093) 0.478 4.314 ( 0.000 -0.958 0.714) 1.195 4.346 ( 0.000 -0.033 3.032) 3.033 4.354 ( 0.000 -0.705 1.221) 1.410 4.385 ( 0.000 2.936 2.851) 4.093 4.426 ( 0.000 0.815 -0.014) 0.815 4.454 ( 0.000 0.303 4.687) 4.697 4.477 ( 0.000 2.473 1.111) 2.711 4.506 ( 0.000 -3.762 3.786) 5.337 4.513 ( 0.000 -0.399 3.437) 3.460 4.533 ( 0.000 0.024 0.009) 0.026 4.555 ( 0.000 0.013 -1.388) 1.388 4.609 ( 0.000 0.674 1.104) 1.293 4.633 ( 0.000 -1.408 0.813) 1.626 4.683 ( 0.000 -0.080 4.680) 4.681 4.698 ( 0.000 -1.513 4.760) 4.995 4.721 ( 0.000 1.098 -0.413) 1.173 4.748 ( 0.000 -1.777 -0.222) 1.791 4.770 ( 0.000 1.697 2.231) 2.803 4.811 ( 0.000 -2.366 1.554) 2.831 4.845 ( 0.000 4.598 0.372) 4.613 4.853 ( 0.000 0.903 0.521) 1.042 4.934 ( 0.000 -2.938 -1.819) 3.456 4.950 ( 0.000 0.212 0.778) 0.807 4.968 ( 0.000 3.050 -1.738) 3.511 5.018 ( 0.000 0.894 -0.226) 0.922 5.022 ( 0.000 -2.782 -4.263) 5.090 5.044 ( 0.000 -0.041 1.999) 1.999 5.085 ( 0.000 2.000 0.230) 2.014 5.111 ( 0.000 1.415 1.512) 2.071 5.112 ( 0.000 -1.803 0.458) 1.860 5.167 ( 0.000 -0.844 0.067) 0.846 5.176 ( 0.000 0.711 -5.628) 5.673 5.183 ( 0.000 -0.193 -2.520) 2.528 5.205 ( 0.000 -0.286 0.002) 0.286 5.207 ( 0.000 0.310 1.523) 1.554 5.281 ( 0.000 1.284 1.174) 1.740 5.302 ( 0.000 -0.261 1.997) 2.014 5.346 ( 0.000 0.263 -0.940) 0.976 5.360 ( 0.000 -1.159 -2.249) 2.530 5.366 ( 0.000 0.670 -0.001) 0.670 5.389 ( 0.000 -1.944 -1.085) 2.226 5.530 ( 0.000 1.447 -6.239) 6.404 5.549 ( 0.000 -0.471 -4.605) 4.629 5.978 ( 0.000 0.102 0.796) 0.802 5.980 ( 0.000 -0.097 0.440) 0.450 6.503 ( 0.000 0.347 -0.225) 0.414 6.514 ( 0.000 -0.704 -0.668) 0.970 7.713 ( 0.000 0.067 -0.141) 0.156 7.713 ( 0.000 0.004 -0.150) 0.150 ======================= Grid point 81 (35/42) ======================= q-point: ( 0.25 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.665 1.332 -5.726) 5.916 1.540 ( -0.115 -0.637 -5.837) 5.873 1.558 ( -0.441 -0.268 -5.449) 5.474 1.569 ( -0.465 -0.876 -5.234) 5.327 1.855 ( -1.615 0.379 4.420) 4.721 1.862 ( -1.627 -0.066 5.754) 5.980 1.888 ( -0.615 1.084 1.208) 1.736 1.902 ( -0.821 0.415 3.958) 4.063 1.946 ( -1.000 -0.805 4.473) 4.653 1.962 ( -1.267 -1.098 5.662) 5.905 2.019 ( -0.590 3.235 3.722) 4.967 2.079 ( -1.759 -0.894 1.754) 2.640 2.082 ( -1.275 1.724 4.237) 4.749 2.125 ( 0.602 -0.392 3.165) 3.246 2.142 ( -0.317 -0.107 -0.316) 0.461 2.175 ( -0.236 -2.190 1.182) 2.500 2.217 ( 0.760 3.378 -0.125) 3.465 2.237 ( 0.067 1.432 1.200) 1.869 2.281 ( -0.668 -1.458 1.049) 1.916 2.287 ( -0.818 -0.770 2.183) 2.455 2.324 ( 2.468 0.483 2.901) 3.839 2.342 ( 2.133 -1.889 1.677) 3.306 2.443 ( 1.002 -0.515 4.281) 4.427 2.451 ( 2.783 -1.342 4.367) 5.349 2.497 ( 0.216 2.423 1.881) 3.075 2.557 ( -1.392 -3.191 0.528) 3.521 2.575 ( 2.050 0.843 1.286) 2.563 2.627 ( -0.408 -3.780 1.909) 4.254 2.655 ( 0.150 -0.717 -0.560) 0.922 2.669 ( -0.995 -1.799 -3.550) 4.103 2.824 ( -2.409 4.835 -1.786) 5.690 2.834 ( -1.772 4.444 -1.064) 4.901 2.919 ( 0.757 0.022 -1.778) 1.933 2.946 ( -0.609 -2.565 -2.069) 3.351 3.039 ( 0.059 0.091 -0.673) 0.681 3.055 ( -0.145 -1.445 -0.367) 1.498 3.080 ( -0.396 0.800 -0.983) 1.328 3.092 ( 0.135 -0.316 0.032) 0.346 3.157 ( 2.960 -0.563 -3.010) 4.259 3.164 ( 3.322 -0.661 -2.454) 4.183 3.227 ( 2.737 0.128 -0.655) 2.817 3.240 ( 3.644 -0.863 -1.434) 4.010 3.293 ( 0.093 0.814 2.662) 2.786 3.310 ( 0.687 -0.859 -0.270) 1.133 3.316 ( 1.095 -0.557 2.829) 3.084 3.335 ( 1.555 -0.654 -0.372) 1.728 3.411 ( -0.960 0.362 0.034) 1.026 3.456 ( -3.960 -3.275 3.793) 6.387 3.476 ( 0.577 2.161 3.954) 4.543 3.484 ( 0.351 1.186 1.052) 1.624 3.589 ( -0.521 4.884 4.728) 6.818 3.647 ( -0.075 -0.293 4.856) 4.866 3.672 ( 3.984 0.571 6.771) 7.877 3.701 ( 0.865 -1.180 4.911) 5.124 3.710 ( -1.135 2.953 5.524) 6.366 3.741 ( 0.474 1.702 0.317) 1.795 3.768 ( -1.095 -1.311 1.163) 2.067 3.794 ( 0.723 -2.709 2.304) 3.629 3.841 ( 1.991 2.334 0.209) 3.075 3.852 ( 1.956 0.606 -1.679) 2.648 3.891 ( -2.710 1.987 2.030) 3.926 3.958 ( -1.205 -1.846 -0.874) 2.371 3.991 ( -2.703 0.956 2.864) 4.052 4.020 ( -2.850 0.437 1.788) 3.393 4.026 ( -2.267 -1.204 4.038) 4.785 4.075 ( -2.348 0.833 -0.112) 2.494 4.098 ( -0.699 -2.603 1.074) 2.901 4.128 ( -0.700 -3.238 -0.375) 3.334 4.194 ( 1.889 -0.070 0.623) 1.990 4.206 ( 1.782 -1.790 0.134) 2.529 4.289 ( -1.189 -0.046 0.419) 1.261 4.295 ( -1.065 -0.512 -0.177) 1.195 4.338 ( -1.014 1.951 1.775) 2.826 4.351 ( 0.300 0.086 1.315) 1.352 4.374 ( -0.718 0.607 1.810) 2.040 4.411 ( -1.107 -0.742 1.819) 2.255 4.441 ( -1.247 1.402 0.228) 1.890 4.473 ( -1.304 -0.473 0.741) 1.573 4.475 ( -2.271 0.291 0.301) 2.310 4.506 ( 1.683 0.629 4.125) 4.499 4.527 ( -2.662 -1.714 -1.166) 3.374 4.546 ( 1.454 -2.943 4.239) 5.361 4.612 ( -0.221 1.348 1.427) 1.975 4.626 ( -1.726 0.697 1.059) 2.141 4.718 ( 1.199 0.227 1.445) 1.891 4.724 ( 2.664 -0.259 2.119) 3.414 4.736 ( 2.177 -0.324 3.516) 4.148 4.740 ( 1.205 -0.350 2.027) 2.385 4.782 ( 0.678 1.359 1.101) 1.876 4.827 ( 1.039 -2.774 1.932) 3.537 4.853 ( -0.247 1.686 0.588) 1.803 4.893 ( 2.889 -0.076 0.945) 3.040 4.914 ( -1.030 0.554 -0.561) 1.298 4.965 ( 0.867 0.235 -0.770) 1.183 4.976 ( 0.998 1.793 -1.661) 2.640 5.003 ( -1.038 1.807 0.556) 2.156 5.014 ( -0.727 -1.166 -2.806) 3.125 5.031 ( -1.395 -0.802 -0.263) 1.630 5.090 ( 0.154 0.150 0.270) 0.345 5.102 ( 0.229 1.289 1.752) 2.187 5.119 ( 0.160 -0.652 0.812) 1.054 5.143 ( -0.836 -0.189 0.336) 0.920 5.166 ( -0.993 -0.441 -1.054) 1.514 5.184 ( -1.111 -2.147 -1.258) 2.725 5.225 ( 1.936 1.483 -1.944) 3.118 5.235 ( 1.912 0.820 -1.235) 2.420 5.279 ( -0.021 0.901 1.240) 1.533 5.299 ( -0.308 -0.300 1.837) 1.886 5.355 ( 0.243 -0.069 -0.861) 0.897 5.357 ( -0.270 -0.371 -1.750) 1.809 5.389 ( 2.898 0.116 -1.797) 3.413 5.404 ( 1.799 -1.427 -2.243) 3.210 5.509 ( -2.247 1.199 -5.782) 6.318 5.524 ( -2.578 -0.427 -4.211) 4.956 5.978 ( 0.014 0.079 0.775) 0.779 5.979 ( -0.057 -0.055 0.531) 0.536 6.503 ( 0.050 0.193 -0.309) 0.368 6.511 ( -0.299 -0.549 -0.621) 0.882 7.713 ( 0.021 0.055 -0.144) 0.156 7.713 ( 0.000 0.010 -0.150) 0.151 ======================= Grid point 82 (36/42) ======================= q-point: (-0.50 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.913 0.906 -6.689) 6.811 1.531 ( 0.913 0.906 -6.689) 6.811 1.558 ( -0.515 -1.062 -4.803) 4.946 1.558 ( 0.515 -1.062 -4.803) 4.946 1.836 ( -0.315 -0.038 3.818) 3.831 1.836 ( 0.315 -0.038 3.818) 3.831 1.893 ( -0.399 0.708 2.053) 2.208 1.893 ( 0.399 0.708 2.053) 2.208 1.946 ( -0.746 -0.435 5.314) 5.383 1.946 ( 0.746 -0.435 5.314) 5.383 2.024 ( -1.880 3.331 4.245) 5.714 2.024 ( 1.880 3.331 4.245) 5.714 2.096 ( -1.996 -3.107 2.410) 4.410 2.096 ( 1.996 -3.107 2.410) 4.410 2.161 ( -1.326 -0.267 1.634) 2.121 2.161 ( 1.326 -0.267 1.634) 2.121 2.234 ( -0.786 1.423 0.889) 1.853 2.234 ( 0.786 1.423 0.889) 1.853 2.280 ( -0.319 -0.623 2.871) 2.955 2.280 ( 0.319 -0.623 2.871) 2.955 2.356 ( -0.829 0.264 2.180) 2.347 2.356 ( 0.829 0.264 2.180) 2.347 2.471 ( -2.182 1.288 1.925) 3.182 2.471 ( 2.182 1.288 1.925) 3.182 2.514 ( -3.116 -2.540 3.057) 5.050 2.514 ( 3.116 -2.540 3.057) 5.050 2.627 ( -2.406 -0.919 -1.189) 2.837 2.627 ( 2.406 -0.919 -1.189) 2.837 2.644 ( -1.058 -1.596 -0.452) 1.968 2.644 ( 1.058 -1.596 -0.452) 1.968 2.810 ( -0.682 5.431 -0.795) 5.531 2.810 ( 0.682 5.431 -0.795) 5.531 2.926 ( -0.691 -3.926 -1.468) 4.248 2.926 ( 0.691 -3.926 -1.468) 4.248 3.050 ( -0.716 -0.292 -0.661) 1.017 3.050 ( 0.716 -0.292 -0.661) 1.017 3.083 ( -0.706 1.122 -0.779) 1.537 3.083 ( 0.706 1.122 -0.779) 1.537 3.193 ( -0.668 2.412 -1.613) 2.978 3.193 ( 0.668 2.412 -1.613) 2.978 3.284 ( -0.803 0.341 -1.102) 1.406 3.284 ( 0.803 0.341 -1.102) 1.406 3.300 ( -1.479 -2.522 2.767) 4.025 3.300 ( 1.479 -2.522 2.767) 4.025 3.347 ( -1.922 -3.020 0.599) 3.629 3.347 ( 1.922 -3.020 0.599) 3.629 3.389 ( -1.824 -0.658 0.394) 1.978 3.389 ( 1.824 -0.658 0.394) 1.978 3.498 ( -0.133 0.780 0.795) 1.122 3.498 ( 0.133 0.780 0.795) 1.122 3.593 ( -2.579 5.114 4.275) 7.147 3.593 ( 2.579 5.114 4.275) 7.147 3.701 ( -0.628 0.270 2.936) 3.014 3.701 ( 0.628 0.270 2.936) 3.014 3.747 ( -1.822 -4.197 4.356) 6.317 3.747 ( 1.822 -4.197 4.356) 6.317 3.797 ( -5.687 5.026 5.639) 9.455 3.797 ( 5.687 5.026 5.639) 9.455 3.853 ( -2.554 0.871 0.285) 2.714 3.853 ( 2.554 0.871 0.285) 2.714 3.907 ( -4.804 -2.696 3.489) 6.521 3.907 ( 4.804 -2.696 3.489) 6.521 3.964 ( -0.977 2.212 -1.830) 3.032 3.964 ( 0.977 2.212 -1.830) 3.032 4.030 ( -1.930 -0.587 1.351) 2.428 4.030 ( 1.930 -0.587 1.351) 2.428 4.104 ( -1.359 -2.915 0.705) 3.293 4.104 ( 1.359 -2.915 0.705) 3.293 4.212 ( -0.410 -0.374 3.314) 3.360 4.212 ( 0.410 -0.374 3.314) 3.360 4.286 ( -0.567 0.126 -2.001) 2.083 4.286 ( 0.567 0.126 -2.001) 2.083 4.336 ( -1.083 1.502 0.811) 2.021 4.336 ( 1.083 1.502 0.811) 2.021 4.388 ( -1.604 -2.675 0.846) 3.231 4.388 ( 1.604 -2.675 0.846) 3.231 4.434 ( -1.002 0.764 1.333) 1.834 4.434 ( 1.002 0.764 1.333) 1.834 4.484 ( -1.717 -0.397 -2.404) 2.981 4.484 ( 1.717 -0.397 -2.404) 2.981 4.550 ( -1.879 -0.582 5.402) 5.749 4.550 ( 1.879 -0.582 5.402) 5.749 4.601 ( -0.687 0.621 1.688) 1.925 4.601 ( 0.687 0.621 1.688) 1.925 4.731 ( -0.535 0.448 3.359) 3.430 4.731 ( 0.535 0.448 3.359) 3.430 4.778 ( -1.203 0.429 -0.085) 1.280 4.778 ( 1.203 0.429 -0.085) 1.280 4.801 ( -3.947 -0.202 0.253) 3.960 4.801 ( 3.947 -0.202 0.253) 3.960 4.868 ( -2.327 -1.885 3.341) 4.486 4.868 ( 2.327 -1.885 3.341) 4.486 4.959 ( -2.280 2.146 -0.575) 3.183 4.959 ( 2.280 2.146 -0.575) 3.183 4.991 ( -0.841 1.263 -0.255) 1.538 4.991 ( 0.841 1.263 -0.255) 1.538 5.008 ( -1.373 -0.424 -2.029) 2.487 5.008 ( 1.373 -0.424 -2.029) 2.487 5.099 ( -0.763 -0.174 1.316) 1.531 5.099 ( 0.763 -0.174 1.316) 1.531 5.129 ( -0.852 0.314 2.210) 2.389 5.129 ( 0.852 0.314 2.210) 2.389 5.163 ( -0.850 -1.943 -1.637) 2.679 5.163 ( 0.850 -1.943 -1.637) 2.679 5.248 ( -0.505 1.964 -2.160) 2.963 5.248 ( 0.505 1.964 -2.160) 2.963 5.288 ( -0.880 -0.507 1.587) 1.884 5.288 ( 0.880 -0.507 1.587) 1.884 5.355 ( -0.066 -0.096 -1.558) 1.562 5.355 ( 0.066 -0.096 -1.558) 1.562 5.440 ( -0.607 -0.490 -3.724) 3.805 5.440 ( 0.607 -0.490 -3.724) 3.805 5.473 ( -1.157 0.300 -3.806) 3.989 5.473 ( 1.157 0.300 -3.806) 3.989 5.978 ( -0.044 0.021 0.688) 0.689 5.978 ( 0.044 0.021 0.688) 0.689 6.505 ( -0.247 -0.178 -0.484) 0.572 6.505 ( 0.247 -0.178 -0.484) 0.572 7.713 ( -0.015 0.030 -0.149) 0.152 7.713 ( 0.015 0.030 -0.149) 0.152 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.000 0.000 -1.710) 1.710 1.441 ( 0.000 0.000 1.710) 1.710 1.522 ( 0.000 0.000 -0.530) 0.530 1.522 ( 0.000 0.000 0.530) 0.530 1.891 ( 0.000 0.000 -0.852) 0.852 1.891 ( 0.000 0.000 0.852) 0.852 1.949 ( 0.000 0.000 -1.999) 1.999 1.949 ( 0.000 0.000 1.999) 1.999 2.040 ( 0.000 0.000 -0.982) 0.982 2.040 ( 0.000 0.000 0.982) 0.982 2.078 ( 0.000 0.000 -3.792) 3.792 2.078 ( 0.000 0.000 3.792) 3.792 2.120 ( 0.000 0.000 -0.420) 0.420 2.120 ( 0.000 0.000 0.420) 0.420 2.184 ( 0.000 0.000 -2.325) 2.325 2.184 ( 0.000 0.000 2.325) 2.325 2.211 ( 0.000 0.000 -0.908) 0.908 2.211 ( 0.000 0.000 0.908) 0.908 2.296 ( 0.000 0.000 -4.826) 4.826 2.296 ( 0.000 0.000 4.826) 4.826 2.326 ( 0.000 0.000 -0.087) 0.087 2.326 ( 0.000 0.000 0.087) 0.087 2.491 ( 0.000 0.000 -1.435) 1.435 2.491 ( 0.000 0.000 1.435) 1.435 2.586 ( 0.000 0.000 -3.857) 3.857 2.586 ( 0.000 0.000 3.857) 3.857 2.592 ( 0.000 0.000 -5.620) 5.620 2.592 ( 0.000 0.000 5.620) 5.620 2.736 ( 0.000 0.000 -1.164) 1.164 2.736 ( 0.000 0.000 1.164) 1.164 2.802 ( 0.000 0.000 -1.874) 1.874 2.802 ( 0.000 0.000 1.874) 1.874 2.840 ( 0.000 0.000 -3.521) 3.521 2.840 ( 0.000 0.000 3.521) 3.521 3.040 ( 0.000 0.000 -1.719) 1.719 3.040 ( 0.000 0.000 1.719) 1.719 3.086 ( 0.000 0.000 -0.135) 0.135 3.086 ( 0.000 0.000 0.135) 0.135 3.150 ( 0.000 0.000 -1.112) 1.112 3.150 ( 0.000 0.000 1.112) 1.112 3.222 ( 0.000 0.000 -2.214) 2.214 3.222 ( 0.000 0.000 2.214) 2.214 3.286 ( 0.000 0.000 -1.594) 1.594 3.286 ( 0.000 0.000 1.594) 1.594 3.315 ( 0.000 0.000 -1.571) 1.571 3.315 ( 0.000 0.000 1.571) 1.571 3.399 ( 0.000 0.000 -3.293) 3.293 3.399 ( 0.000 0.000 3.293) 3.293 3.516 ( 0.000 0.000 -2.452) 2.452 3.516 ( 0.000 0.000 2.452) 2.452 3.692 ( 0.000 0.000 -4.290) 4.290 3.692 ( 0.000 0.000 4.290) 4.290 3.727 ( 0.000 0.000 -5.177) 5.177 3.727 ( 0.000 0.000 5.177) 5.177 3.749 ( 0.000 0.000 -0.267) 0.267 3.749 ( 0.000 0.000 0.267) 0.267 3.763 ( 0.000 0.000 -0.798) 0.798 3.763 ( 0.000 0.000 0.798) 0.798 3.810 ( 0.000 0.000 -1.921) 1.921 3.810 ( 0.000 0.000 1.921) 1.921 3.924 ( 0.000 0.000 -4.326) 4.326 3.924 ( 0.000 0.000 4.326) 4.326 4.085 ( 0.000 0.000 -2.207) 2.207 4.085 ( 0.000 0.000 2.207) 2.207 4.117 ( 0.000 0.000 -0.601) 0.601 4.117 ( 0.000 0.000 0.601) 0.601 4.126 ( 0.000 0.000 -1.793) 1.793 4.126 ( 0.000 0.000 1.793) 1.793 4.219 ( 0.000 0.000 -3.087) 3.087 4.219 ( 0.000 0.000 3.087) 3.087 4.319 ( 0.000 0.000 -1.934) 1.934 4.319 ( 0.000 0.000 1.934) 1.934 4.372 ( 0.000 0.000 -1.684) 1.684 4.372 ( 0.000 0.000 1.684) 1.684 4.385 ( 0.000 0.000 -1.047) 1.047 4.385 ( 0.000 0.000 1.047) 1.047 4.482 ( 0.000 0.000 -1.442) 1.442 4.482 ( 0.000 0.000 1.442) 1.442 4.515 ( 0.000 0.000 -0.298) 0.298 4.515 ( 0.000 0.000 0.298) 0.298 4.622 ( 0.000 0.000 -0.689) 0.689 4.622 ( 0.000 0.000 0.689) 0.689 4.637 ( 0.000 0.000 -1.026) 1.026 4.637 ( 0.000 0.000 1.026) 1.026 4.736 ( 0.000 0.000 -1.468) 1.468 4.736 ( 0.000 0.000 1.468) 1.468 4.760 ( 0.000 0.000 -1.884) 1.884 4.760 ( 0.000 0.000 1.884) 1.884 4.777 ( 0.000 0.000 -1.841) 1.841 4.777 ( 0.000 0.000 1.841) 1.841 4.863 ( 0.000 0.000 -6.743) 6.743 4.863 ( 0.000 0.000 6.743) 6.743 4.953 ( 0.000 0.000 -2.014) 2.014 4.953 ( 0.000 0.000 2.014) 2.014 4.973 ( 0.000 0.000 -3.465) 3.465 4.973 ( 0.000 0.000 3.465) 3.465 5.015 ( 0.000 0.000 -1.646) 1.646 5.015 ( 0.000 0.000 1.646) 1.646 5.098 ( 0.000 0.000 -1.837) 1.837 5.098 ( 0.000 0.000 1.837) 1.837 5.113 ( 0.000 0.000 -5.165) 5.165 5.113 ( 0.000 0.000 5.166) 5.166 5.150 ( 0.000 0.000 -0.705) 0.705 5.150 ( 0.000 0.000 0.705) 0.705 5.189 ( 0.000 0.000 -0.033) 0.033 5.189 ( 0.000 0.000 0.033) 0.033 5.326 ( 0.000 0.000 -2.078) 2.078 5.326 ( 0.000 0.000 2.078) 2.078 5.364 ( 0.000 0.000 -0.129) 0.129 5.364 ( 0.000 0.000 0.129) 0.129 5.370 ( 0.000 0.000 -3.613) 3.613 5.370 ( 0.000 0.000 3.613) 3.613 5.454 ( 0.000 0.000 -4.622) 4.622 5.454 ( 0.000 0.000 4.622) 4.622 5.986 ( 0.000 0.000 -0.017) 0.017 5.986 ( 0.000 0.000 0.017) 0.017 6.506 ( 0.000 0.000 -0.592) 0.592 6.506 ( 0.000 0.000 0.592) 0.592 7.711 ( 0.000 0.000 -0.044) 0.044 7.711 ( 0.000 0.000 0.044) 0.044 ======================= Grid point 92 (38/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -0.383 0.000 -1.165) 1.226 1.437 ( -0.383 0.000 1.165) 1.226 1.519 ( -0.250 0.000 -0.353) 0.433 1.519 ( -0.250 0.000 0.353) 0.433 1.867 ( -2.147 0.000 -0.516) 2.209 1.867 ( -2.147 0.000 0.516) 2.209 1.947 ( 0.306 0.000 -3.865) 3.877 1.947 ( 0.306 0.000 3.865) 3.877 2.013 ( -4.068 0.000 -2.525) 4.788 2.013 ( -4.068 0.000 2.525) 4.788 2.053 ( 0.276 0.000 -1.542) 1.567 2.053 ( 0.276 0.000 1.542) 1.567 2.130 ( 0.767 0.000 -1.899) 2.048 2.130 ( 0.767 0.000 1.899) 2.048 2.196 ( -0.557 0.000 -0.141) 0.574 2.196 ( -0.557 0.000 0.141) 0.574 2.213 ( 0.809 0.000 -0.001) 0.809 2.213 ( 0.809 0.000 0.001) 0.809 2.310 ( 1.509 0.000 -0.958) 1.787 2.310 ( 1.509 0.000 0.958) 1.787 2.345 ( 1.486 0.000 -1.012) 1.798 2.345 ( 1.486 0.000 1.012) 1.798 2.520 ( 1.690 0.000 -0.057) 1.691 2.520 ( 1.690 0.000 0.057) 1.691 2.549 ( -2.033 0.000 -3.833) 4.339 2.549 ( -2.033 0.000 3.833) 4.339 2.593 ( 0.122 0.000 -2.816) 2.818 2.593 ( 0.122 0.000 2.816) 2.818 2.733 ( -3.059 0.000 -1.679) 3.489 2.733 ( -3.059 0.000 1.679) 3.489 2.760 ( 0.717 0.000 -0.560) 0.910 2.760 ( 0.717 0.000 0.560) 0.910 2.904 ( 3.338 0.000 -2.309) 4.058 2.904 ( 3.338 0.000 2.309) 4.058 3.029 ( -1.038 0.000 -0.757) 1.285 3.029 ( -1.038 0.000 0.757) 1.285 3.076 ( -0.875 0.000 -0.088) 0.880 3.076 ( -0.875 0.000 0.088) 0.880 3.146 ( 0.501 0.000 -0.473) 0.689 3.146 ( 0.501 0.000 0.473) 0.689 3.253 ( 2.160 0.000 -1.624) 2.702 3.253 ( 2.160 0.000 1.624) 2.702 3.321 ( 1.771 0.000 -0.763) 1.928 3.321 ( 1.771 0.000 0.763) 1.928 3.353 ( 5.190 0.000 -1.775) 5.485 3.353 ( 5.190 0.000 1.775) 5.485 3.400 ( 0.540 0.000 -3.225) 3.269 3.400 ( 0.540 0.000 3.225) 3.269 3.512 ( -0.496 0.000 -2.188) 2.243 3.512 ( -0.496 0.000 2.188) 2.243 3.618 ( -6.761 0.000 -2.219) 7.116 3.618 ( -6.761 0.000 2.219) 7.116 3.734 ( 0.589 0.000 -0.976) 1.140 3.734 ( 0.589 0.000 0.976) 1.140 3.761 ( 2.647 0.000 -1.435) 3.011 3.761 ( 2.647 0.000 1.435) 3.011 3.774 ( -0.056 0.000 -1.955) 1.956 3.774 ( -0.056 0.000 1.955) 1.956 3.838 ( 1.883 0.000 -0.873) 2.076 3.838 ( 1.883 0.000 0.873) 2.076 3.925 ( -0.374 0.000 -2.537) 2.565 3.925 ( -0.374 0.000 2.537) 2.565 4.027 ( -3.513 0.000 -1.619) 3.868 4.027 ( -3.513 0.000 1.619) 3.868 4.082 ( -3.525 0.000 -0.015) 3.525 4.082 ( -3.525 0.000 0.015) 3.525 4.147 ( 0.741 0.000 -0.232) 0.777 4.147 ( 0.741 0.000 0.232) 0.777 4.248 ( 1.914 0.000 -1.977) 2.752 4.248 ( 1.914 0.000 1.977) 2.752 4.301 ( -1.354 0.000 -1.088) 1.737 4.301 ( -1.354 0.000 1.088) 1.737 4.361 ( -1.119 0.000 -0.124) 1.126 4.361 ( -1.119 0.000 0.124) 1.126 4.401 ( 1.761 0.000 -0.027) 1.761 4.401 ( 1.761 0.000 0.027) 1.761 4.448 ( -1.558 0.000 -1.498) 2.162 4.448 ( -1.558 0.000 1.498) 2.162 4.491 ( -3.818 0.000 -3.556) 5.217 4.491 ( -3.818 0.000 3.556) 5.217 4.615 ( -0.375 0.000 -0.183) 0.417 4.615 ( -0.375 0.000 0.183) 0.417 4.638 ( 1.956 0.000 -0.480) 2.014 4.638 ( 1.956 0.000 0.480) 2.014 4.732 ( -0.459 0.000 -0.086) 0.467 4.732 ( -0.459 0.000 0.086) 0.467 4.796 ( 1.979 0.000 -1.196) 2.313 4.796 ( 1.979 0.000 1.196) 2.313 4.809 ( 0.757 0.000 -1.950) 2.092 4.809 ( 0.757 0.000 1.950) 2.092 4.877 ( 2.831 0.000 -2.612) 3.852 4.877 ( 2.831 0.000 2.612) 3.852 4.954 ( 0.085 0.000 -0.175) 0.194 4.954 ( 0.085 0.000 0.175) 0.194 4.970 ( -0.184 0.000 -1.529) 1.540 4.970 ( -0.184 0.000 1.529) 1.540 4.998 ( -1.764 0.000 -0.138) 1.769 4.998 ( -1.764 0.000 0.138) 1.769 5.083 ( 0.449 0.000 -1.688) 1.746 5.083 ( 0.449 0.000 1.688) 1.746 5.137 ( 0.648 0.000 -0.966) 1.163 5.137 ( 0.648 0.000 0.966) 1.163 5.161 ( 0.712 0.000 -0.234) 0.749 5.161 ( 0.712 0.000 0.234) 0.749 5.190 ( 0.181 0.000 -0.451) 0.486 5.190 ( 0.181 0.000 0.451) 0.486 5.321 ( -0.297 0.000 -1.624) 1.651 5.321 ( -0.297 0.000 1.624) 1.651 5.350 ( -1.111 0.000 -1.171) 1.614 5.350 ( -1.111 0.000 1.171) 1.614 5.385 ( 1.312 0.000 -0.883) 1.582 5.385 ( 1.312 0.000 0.883) 1.582 5.443 ( -1.225 0.000 -3.853) 4.043 5.443 ( -1.225 0.000 3.853) 4.043 5.986 ( 0.002 0.000 -0.014) 0.014 5.986 ( 0.002 0.000 0.014) 0.014 6.504 ( -0.149 0.000 -0.418) 0.444 6.504 ( -0.149 0.000 0.418) 0.444 7.711 ( 0.012 0.000 -0.031) 0.033 7.711 ( 0.012 0.000 0.031) 0.033 ======================= Grid point 94 (39/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 -0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.965 ( -0.000 0.000 -0.000) 0.000 1.965 ( -0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.135 ( -0.000 0.000 -0.000) 0.000 2.135 ( -0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 -0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 -0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 -0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 -0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 -0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 -0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 -0.000) 0.000 3.422 ( 0.000 0.000 -0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.501 ( -0.000 0.000 0.000) 0.000 3.501 ( -0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.024 ( -0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.299 ( -0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 -0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.443 ( -0.000 0.000 -0.000) 0.000 4.443 ( -0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.789 ( -0.000 0.000 -0.000) 0.000 4.789 ( -0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 -0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.957 ( -0.000 0.000 -0.000) 0.000 4.957 ( 0.000 0.000 -0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.092 ( -0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 -0.000) 0.000 5.166 ( 0.000 0.000 -0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.318 ( 0.000 0.000 -0.000) 0.000 5.318 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.410 ( -0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.418 ( -0.000 0.000 -0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.986 ( -0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 100 (40/42) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.000 1.211 -1.206) 1.709 1.455 ( 0.000 1.211 1.206) 1.709 1.503 ( 0.000 -1.501 -0.583) 1.610 1.503 ( 0.000 -1.501 0.583) 1.610 1.913 ( 0.000 1.317 -0.605) 1.449 1.913 ( 0.000 1.317 0.605) 1.449 1.967 ( 0.000 1.929 -2.584) 3.225 1.967 ( 0.000 1.929 2.584) 3.225 2.022 ( 0.000 -2.157 -2.105) 3.014 2.022 ( 0.000 -2.157 2.105) 3.014 2.062 ( 0.000 -0.643 -0.970) 1.164 2.062 ( 0.000 -0.643 0.970) 1.164 2.141 ( 0.000 1.255 -0.573) 1.379 2.141 ( 0.000 1.255 0.573) 1.379 2.185 ( 0.000 1.437 -3.080) 3.398 2.185 ( 0.000 1.437 3.080) 3.398 2.223 ( 0.000 -0.513 -2.758) 2.805 2.223 ( 0.000 -0.513 2.758) 2.805 2.282 ( 0.000 -0.763 -2.399) 2.518 2.282 ( 0.000 -0.763 2.399) 2.518 2.331 ( 0.000 0.106 -0.151) 0.185 2.331 ( 0.000 0.106 0.151) 0.185 2.487 ( 0.000 -0.212 -1.086) 1.107 2.487 ( 0.000 -0.212 1.086) 1.107 2.575 ( 0.000 0.199 -1.121) 1.139 2.575 ( 0.000 0.199 1.121) 1.139 2.599 ( 0.000 -0.074 -0.831) 0.834 2.599 ( 0.000 -0.074 0.831) 0.834 2.653 ( 0.000 -4.710 -0.239) 4.716 2.653 ( 0.000 -4.710 0.239) 4.716 2.839 ( 0.000 1.365 -0.249) 1.387 2.839 ( 0.000 1.365 0.249) 1.387 2.887 ( 0.000 4.006 -1.123) 4.160 2.887 ( 0.000 4.006 1.123) 4.160 3.040 ( 0.000 0.060 -0.805) 0.808 3.040 ( 0.000 0.060 0.805) 0.808 3.074 ( 0.000 -4.474 -0.110) 4.476 3.074 ( 0.000 -4.474 0.110) 4.476 3.111 ( 0.000 -0.105 -1.086) 1.091 3.111 ( 0.000 -0.105 1.086) 1.091 3.174 ( 0.000 -2.181 -1.018) 2.406 3.174 ( 0.000 -2.181 1.018) 2.406 3.268 ( 0.000 1.014 -0.130) 1.022 3.268 ( 0.000 1.014 0.130) 1.022 3.359 ( 0.000 -0.269 -1.470) 1.494 3.359 ( 0.000 -0.269 1.470) 1.494 3.471 ( 0.000 5.132 -3.793) 6.381 3.471 ( 0.000 5.132 3.793) 6.381 3.530 ( 0.000 0.719 -2.862) 2.951 3.530 ( 0.000 0.719 2.862) 2.951 3.701 ( 0.000 0.863 -3.342) 3.452 3.701 ( 0.000 0.863 3.342) 3.452 3.727 ( 0.000 0.354 -2.452) 2.477 3.727 ( 0.000 0.354 2.452) 2.477 3.755 ( 0.000 -1.676 -1.661) 2.359 3.755 ( 0.000 -1.676 1.661) 2.359 3.764 ( 0.000 0.220 -0.053) 0.227 3.764 ( 0.000 0.220 0.053) 0.227 3.796 ( 0.000 0.469 -1.470) 1.543 3.796 ( 0.000 0.469 1.470) 1.543 3.967 ( 0.000 3.574 -0.930) 3.693 3.967 ( 0.000 3.574 0.930) 3.693 4.060 ( 0.000 -3.220 -0.913) 3.347 4.060 ( 0.000 -3.220 0.913) 3.347 4.085 ( 0.000 0.010 -0.766) 0.767 4.085 ( 0.000 0.010 0.766) 0.767 4.135 ( 0.000 -3.047 -0.712) 3.129 4.135 ( 0.000 -3.047 0.712) 3.129 4.165 ( 0.000 -0.876 -0.878) 1.240 4.165 ( 0.000 -0.876 0.878) 1.240 4.304 ( 0.000 -0.741 -0.647) 0.984 4.304 ( 0.000 -0.741 0.647) 0.984 4.392 ( 0.000 0.978 -1.193) 1.542 4.392 ( 0.000 0.978 1.193) 1.542 4.400 ( 0.000 0.744 -1.787) 1.935 4.400 ( 0.000 0.744 1.787) 1.935 4.495 ( 0.000 1.617 -0.124) 1.622 4.495 ( 0.000 1.617 0.124) 1.622 4.540 ( 0.000 0.512 -0.360) 0.626 4.540 ( 0.000 0.512 0.360) 0.626 4.555 ( 0.000 -3.547 -0.001) 3.547 4.555 ( 0.000 -3.547 0.001) 3.547 4.634 ( 0.000 0.655 -1.071) 1.255 4.634 ( 0.000 0.655 1.071) 1.255 4.709 ( 0.000 -1.581 -0.721) 1.738 4.709 ( 0.000 -1.581 0.721) 1.738 4.797 ( 0.000 2.224 -2.142) 3.088 4.797 ( 0.000 2.224 2.142) 3.088 4.835 ( 0.000 1.402 -1.823) 2.300 4.835 ( 0.000 1.402 1.823) 2.300 4.865 ( 0.000 0.825 -4.962) 5.030 4.865 ( 0.000 0.825 4.962) 5.030 4.885 ( 0.000 -3.120 -1.811) 3.607 4.885 ( 0.000 -3.120 1.811) 3.607 4.977 ( 0.000 1.925 -1.514) 2.449 4.977 ( 0.000 1.925 1.514) 2.449 5.060 ( 0.000 -1.708 -5.759) 6.007 5.060 ( 0.000 -1.708 5.759) 6.007 5.085 ( 0.000 0.181 -2.027) 2.036 5.085 ( 0.000 0.181 2.027) 2.036 5.113 ( 0.000 -0.114 -2.012) 2.016 5.113 ( 0.000 -0.114 2.012) 2.016 5.141 ( 0.000 0.980 -1.661) 1.929 5.141 ( 0.000 0.980 1.661) 1.929 5.220 ( 0.000 1.707 -0.327) 1.738 5.220 ( 0.000 1.707 0.327) 1.738 5.304 ( 0.000 -1.484 -1.171) 1.890 5.304 ( 0.000 -1.484 1.171) 1.890 5.345 ( 0.000 -0.735 -0.205) 0.763 5.345 ( 0.000 -0.735 0.205) 0.763 5.390 ( 0.000 0.634 -1.818) 1.925 5.390 ( 0.000 0.634 1.818) 1.925 5.456 ( 0.000 0.154 -2.400) 2.405 5.456 ( 0.000 0.154 2.400) 2.405 5.985 ( 0.000 -0.066 -0.008) 0.066 5.985 ( 0.000 -0.066 0.008) 0.066 6.504 ( 0.000 -0.143 -0.298) 0.330 6.504 ( 0.000 -0.143 0.298) 0.330 7.712 ( 0.000 0.034 -0.022) 0.041 7.712 ( 0.000 0.034 0.022) 0.041 ======================= Grid point 102 (41/42) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -0.374 1.148 0.000) 1.207 1.451 ( -0.381 1.174 0.000) 1.235 1.500 ( -0.104 -1.296 0.000) 1.300 1.503 ( -0.107 -1.417 -0.000) 1.421 1.886 ( -2.106 1.898 0.000) 2.835 1.903 ( -2.564 3.206 0.000) 4.105 1.926 ( -0.877 -1.901 0.000) 2.093 1.958 ( -0.852 -0.480 0.000) 0.978 1.992 ( -2.613 -1.512 -0.000) 3.019 1.996 ( -2.641 -0.739 0.000) 2.743 2.075 ( 1.877 1.276 -0.000) 2.270 2.077 ( 0.675 1.213 0.000) 1.388 2.128 ( -1.305 0.378 -0.548) 1.465 2.128 ( -1.326 0.983 0.548) 1.739 2.188 ( 0.005 -1.478 0.000) 1.478 2.197 ( 0.317 0.889 -0.000) 0.944 2.211 ( 0.173 -0.068 0.000) 0.186 2.233 ( -0.100 0.056 0.000) 0.114 2.298 ( 2.050 -0.697 0.000) 2.165 2.302 ( 1.631 -0.793 0.000) 1.814 2.350 ( 2.259 1.239 0.000) 2.576 2.361 ( 1.894 0.506 0.000) 1.960 2.491 ( -0.089 -1.007 0.000) 1.011 2.498 ( 1.655 -1.587 0.000) 2.293 2.560 ( -2.991 0.812 0.000) 3.100 2.567 ( -0.262 0.669 0.000) 0.718 2.594 ( 0.836 0.673 0.000) 1.073 2.601 ( 0.295 0.847 -0.000) 0.897 2.650 ( -0.593 -5.180 0.000) 5.214 2.653 ( -0.121 -4.125 -0.000) 4.127 2.812 ( -1.532 2.760 0.000) 3.156 2.816 ( -1.019 3.204 0.000) 3.362 2.908 ( 0.317 -0.617 -0.000) 0.693 2.910 ( 1.260 0.012 0.000) 1.260 3.035 ( -0.047 0.691 0.000) 0.692 3.042 ( -0.046 0.105 0.000) 0.114 3.072 ( -1.139 1.319 0.000) 1.743 3.097 ( -0.770 -0.447 0.000) 0.891 3.119 ( 3.902 -1.599 0.000) 4.217 3.130 ( 3.873 -1.830 0.000) 4.283 3.211 ( 4.007 -2.178 0.000) 4.561 3.217 ( 2.775 -1.945 0.000) 3.388 3.279 ( 1.551 0.321 0.000) 1.583 3.296 ( 1.792 -0.615 0.000) 1.894 3.368 ( 1.260 0.398 0.000) 1.322 3.377 ( 1.410 -1.070 -0.000) 1.770 3.413 ( -4.071 3.928 0.000) 5.657 3.485 ( 0.694 3.817 0.000) 3.880 3.506 ( -5.105 -4.204 -0.000) 6.613 3.521 ( -0.212 -0.080 0.000) 0.227 3.650 ( -1.923 8.137 0.000) 8.361 3.681 ( -3.021 2.895 -0.000) 4.184 3.717 ( -0.769 -0.811 0.000) 1.117 3.723 ( -0.623 -0.252 0.000) 0.672 3.743 ( 1.971 -1.635 0.000) 2.561 3.765 ( 2.053 -0.400 0.000) 2.091 3.792 ( 2.755 -0.153 0.000) 2.759 3.818 ( 2.802 -2.488 0.000) 3.747 3.826 ( 2.389 3.015 0.000) 3.847 3.869 ( 5.336 1.174 0.000) 5.464 3.909 ( -3.687 0.419 0.000) 3.711 3.955 ( -3.163 0.374 0.000) 3.185 4.009 ( -4.039 3.773 0.000) 5.527 4.020 ( -2.215 -0.732 0.000) 2.333 4.077 ( -3.062 -2.468 0.000) 3.933 4.082 ( -1.563 0.782 -0.000) 1.748 4.108 ( 0.096 -1.517 0.000) 1.520 4.148 ( -0.767 -6.464 0.000) 6.510 4.196 ( 3.246 0.242 0.000) 3.255 4.209 ( 3.657 -1.877 0.000) 4.110 4.293 ( -0.787 -0.281 0.000) 0.836 4.296 ( -0.733 -0.464 -0.000) 0.868 4.370 ( -1.411 1.573 0.000) 2.113 4.378 ( -2.291 1.163 -0.000) 2.570 4.396 ( 0.348 0.025 0.000) 0.349 4.412 ( 0.203 -1.341 0.000) 1.356 4.447 ( -2.716 0.594 0.000) 2.780 4.464 ( -3.739 -0.079 0.000) 3.740 4.488 ( -3.583 0.101 0.000) 3.584 4.491 ( -3.997 0.122 -0.000) 3.999 4.576 ( 4.137 -1.322 0.000) 4.343 4.601 ( 1.920 -3.210 0.000) 3.740 4.623 ( -0.619 0.519 0.000) 0.808 4.630 ( -0.196 -0.429 0.000) 0.471 4.744 ( 2.371 -0.500 0.000) 2.424 4.748 ( 2.097 0.106 0.000) 2.100 4.788 ( -0.732 1.145 0.000) 1.359 4.809 ( -0.625 1.096 0.000) 1.262 4.814 ( -0.384 3.608 0.000) 3.629 4.852 ( -0.282 -0.374 0.000) 0.468 4.875 ( 1.667 -0.540 0.000) 1.753 4.876 ( 3.277 0.800 -0.000) 3.373 4.911 ( 1.478 -2.745 0.000) 3.118 4.922 ( 3.025 -1.400 0.000) 3.333 4.973 ( 0.038 0.054 0.000) 0.066 4.978 ( -0.247 2.913 -0.000) 2.924 5.027 ( -1.999 -1.069 0.000) 2.267 5.047 ( -3.703 0.622 -0.000) 3.755 5.083 ( 0.628 0.285 0.000) 0.689 5.093 ( 1.625 0.110 0.000) 1.629 5.104 ( 0.817 -0.417 0.000) 0.918 5.119 ( -0.191 -0.557 0.000) 0.588 5.158 ( 1.368 0.881 0.000) 1.627 5.169 ( 0.981 0.297 0.000) 1.025 5.224 ( 0.358 1.911 0.000) 1.944 5.224 ( 0.641 1.706 -0.000) 1.822 5.301 ( 0.118 -1.092 0.000) 1.098 5.305 ( -0.339 -1.351 -0.000) 1.392 5.339 ( -0.254 -0.062 0.000) 0.261 5.350 ( -0.213 -0.922 0.000) 0.946 5.383 ( -0.020 0.500 0.000) 0.500 5.393 ( 0.455 -0.254 0.000) 0.520 5.440 ( -1.480 0.325 0.000) 1.516 5.446 ( -1.199 -0.065 -0.000) 1.200 5.985 ( 0.004 -0.064 -0.006) 0.065 5.985 ( 0.004 -0.064 0.006) 0.065 6.502 ( -0.142 -0.134 -0.000) 0.195 6.502 ( -0.142 -0.141 0.000) 0.200 7.712 ( 0.009 0.032 -0.016) 0.037 7.712 ( 0.009 0.032 0.016) 0.037 ======================= Grid point 104 (42/42) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.036 1.134 0.000) 1.135 1.447 ( 0.036 1.134 0.000) 1.135 1.501 ( -0.136 -1.219 0.000) 1.227 1.501 ( 0.136 -1.219 0.000) 1.227 1.867 ( -0.575 2.249 0.000) 2.321 1.867 ( 0.575 2.249 0.000) 2.321 1.930 ( -1.388 -2.664 0.000) 3.004 1.930 ( 1.388 -2.664 0.000) 3.004 1.973 ( -0.300 0.558 -0.000) 0.634 1.973 ( 0.300 0.558 0.000) 0.634 2.091 ( -0.442 2.907 -0.000) 2.940 2.091 ( 0.442 2.907 0.000) 2.940 2.109 ( -0.174 -1.033 0.000) 1.047 2.109 ( 0.174 -1.033 0.000) 1.047 2.191 ( -0.470 -2.223 -0.000) 2.273 2.191 ( 0.470 -2.223 0.000) 2.273 2.224 ( -0.798 1.399 0.000) 1.610 2.224 ( 0.798 1.399 0.000) 1.610 2.325 ( -0.021 -0.569 0.000) 0.569 2.325 ( 0.021 -0.569 0.000) 0.569 2.375 ( -0.286 1.307 -0.000) 1.338 2.375 ( 0.286 1.307 0.000) 1.338 2.504 ( -1.797 0.239 0.000) 1.813 2.504 ( 1.797 0.239 0.000) 1.813 2.545 ( -2.008 -1.853 0.000) 2.732 2.545 ( 2.008 -1.853 0.000) 2.732 2.604 ( -0.270 1.131 0.000) 1.163 2.604 ( 0.270 1.131 0.000) 1.163 2.647 ( -0.327 -3.446 0.000) 3.462 2.647 ( 0.327 -3.446 0.000) 3.462 2.804 ( -0.350 2.987 0.000) 3.007 2.804 ( 0.350 2.987 0.000) 3.007 2.912 ( -0.394 -2.225 0.000) 2.259 2.912 ( 0.394 -2.225 0.000) 2.259 3.037 ( -0.252 0.848 0.000) 0.885 3.037 ( 0.252 0.848 -0.000) 0.885 3.076 ( -1.003 0.399 0.000) 1.079 3.076 ( 1.003 0.399 0.000) 1.079 3.173 ( -0.738 1.599 0.000) 1.761 3.173 ( 0.738 1.599 0.000) 1.761 3.260 ( -0.961 -0.891 0.000) 1.311 3.260 ( 0.961 -0.891 0.000) 1.311 3.307 ( -0.887 -1.618 0.000) 1.845 3.307 ( 0.887 -1.618 0.000) 1.845 3.390 ( -0.716 -0.935 -0.000) 1.177 3.390 ( 0.716 -0.935 0.000) 1.177 3.392 ( -4.194 -2.682 -0.000) 4.978 3.392 ( 4.194 -2.682 0.000) 4.978 3.508 ( -1.328 1.382 0.000) 1.917 3.508 ( 1.328 1.382 0.000) 1.917 3.637 ( -0.940 6.289 0.000) 6.359 3.637 ( 0.940 6.289 0.000) 6.359 3.716 ( -0.231 -0.371 0.000) 0.437 3.716 ( 0.231 -0.371 0.000) 0.437 3.797 ( -1.728 -4.973 0.000) 5.265 3.797 ( 1.728 -4.973 0.000) 5.265 3.824 ( -0.196 0.353 0.000) 0.404 3.824 ( 0.196 0.353 0.000) 0.404 3.856 ( -1.752 4.608 0.000) 4.930 3.856 ( 1.752 4.608 0.000) 4.930 3.943 ( -2.157 5.943 0.000) 6.323 3.943 ( 2.157 5.943 0.000) 6.323 3.958 ( -3.445 -2.980 0.000) 4.555 3.958 ( 3.445 -2.980 0.000) 4.555 4.055 ( -1.535 -1.031 0.000) 1.849 4.055 ( 1.535 -1.031 0.000) 1.849 4.115 ( -1.315 -3.308 0.000) 3.560 4.115 ( 1.315 -3.308 0.000) 3.560 4.258 ( -2.905 0.512 0.000) 2.950 4.258 ( 2.905 0.512 0.000) 2.950 4.274 ( -2.357 -1.384 0.000) 2.733 4.274 ( 2.357 -1.384 0.000) 2.733 4.350 ( -0.190 0.879 0.000) 0.900 4.350 ( 0.190 0.879 0.000) 0.900 4.395 ( -0.547 -3.068 -0.000) 3.116 4.395 ( 0.547 -3.068 0.000) 3.116 4.434 ( -1.314 0.944 0.000) 1.618 4.434 ( 1.314 0.944 0.000) 1.618 4.454 ( -0.468 0.187 0.000) 0.504 4.454 ( 0.468 0.187 0.000) 0.504 4.615 ( -0.186 0.158 0.000) 0.244 4.615 ( 0.186 0.158 0.000) 0.244 4.630 ( -1.082 -2.449 0.000) 2.678 4.630 ( 1.082 -2.449 0.000) 2.678 4.759 ( -0.592 -2.082 0.000) 2.165 4.759 ( 0.592 -2.082 -0.000) 2.165 4.786 ( -1.412 4.180 0.000) 4.412 4.786 ( 1.412 4.180 0.000) 4.412 4.836 ( -1.610 1.879 0.000) 2.475 4.836 ( 1.610 1.879 0.000) 2.475 4.917 ( -1.611 -1.739 0.000) 2.370 4.917 ( 1.611 -1.739 0.000) 2.370 4.931 ( -1.955 -0.129 0.000) 1.959 4.931 ( 1.955 -0.129 0.000) 1.959 4.977 ( -0.063 -0.574 0.000) 0.578 4.977 ( 0.063 -0.574 0.000) 0.578 5.002 ( -0.157 0.509 0.000) 0.533 5.002 ( 0.157 0.509 0.000) 0.533 5.097 ( -0.630 -0.846 0.000) 1.055 5.097 ( 0.630 -0.846 0.000) 1.055 5.121 ( -0.237 1.553 0.000) 1.571 5.121 ( 0.237 1.553 0.000) 1.571 5.172 ( -0.361 0.035 0.000) 0.363 5.172 ( 0.361 0.035 0.000) 0.363 5.230 ( -0.233 2.245 0.000) 2.257 5.230 ( 0.233 2.245 0.000) 2.257 5.301 ( -0.182 -1.426 -0.000) 1.438 5.301 ( 0.182 -1.426 0.000) 1.438 5.339 ( -0.386 0.112 0.000) 0.402 5.339 ( 0.386 0.112 0.000) 0.402 5.401 ( -1.083 -0.807 0.000) 1.351 5.401 ( 1.083 -0.807 0.000) 1.351 5.421 ( -0.889 0.326 0.000) 0.947 5.421 ( 0.889 0.326 0.000) 0.947 5.985 ( -0.000 -0.063 0.000) 0.063 5.985 ( 0.000 -0.063 0.000) 0.063 6.500 ( -0.005 -0.132 0.000) 0.132 6.500 ( 0.005 -0.132 0.000) 0.132 7.712 ( -0.002 0.030 0.000) 0.030 7.712 ( 0.002 0.030 0.000) 0.030 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 155.684 118.038 212.956 0.000 0.000 -0.000 3/17280 20.0 41.696 29.045 67.494 0.000 0.000 -0.000 3/17280 30.0 16.338 11.964 30.341 0.000 0.000 0.000 3/17280 40.0 9.026 6.832 17.796 0.000 0.000 0.000 3/17280 50.0 6.032 4.662 12.271 0.000 0.000 0.000 3/17280 60.0 4.500 3.527 9.330 0.000 0.000 0.000 3/17280 70.0 3.593 2.843 7.542 0.000 0.000 0.000 3/17280 80.0 2.999 2.389 6.348 0.000 0.000 0.000 3/17280 90.0 2.579 2.066 5.495 0.000 0.000 0.000 3/17280 100.0 2.268 1.823 4.854 0.000 0.000 0.000 3/17280 110.0 2.026 1.634 4.353 0.000 0.000 0.000 3/17280 120.0 1.834 1.482 3.950 0.000 0.000 0.000 3/17280 130.0 1.676 1.358 3.619 0.000 0.000 0.000 3/17280 140.0 1.545 1.253 3.341 0.000 0.000 0.000 3/17280 150.0 1.433 1.164 3.105 0.000 0.000 0.000 3/17280 160.0 1.337 1.087 2.900 0.000 0.000 0.000 3/17280 170.0 1.253 1.020 2.722 0.000 0.000 0.000 3/17280 180.0 1.180 0.961 2.565 0.000 0.000 0.000 3/17280 190.0 1.115 0.909 2.425 0.000 0.000 0.000 3/17280 200.0 1.057 0.862 2.301 0.000 0.000 0.000 3/17280 210.0 1.005 0.820 2.189 0.000 0.000 0.000 3/17280 220.0 0.957 0.782 2.087 0.000 0.000 0.000 3/17280 230.0 0.915 0.747 1.995 0.000 0.000 0.000 3/17280 240.0 0.875 0.716 1.910 0.000 0.000 0.000 3/17280 250.0 0.840 0.686 1.833 0.000 0.000 0.000 3/17280 260.0 0.807 0.660 1.761 0.000 0.000 0.000 3/17280 270.0 0.776 0.635 1.695 0.000 0.000 0.000 3/17280 280.0 0.748 0.612 1.634 0.000 0.000 0.000 3/17280 290.0 0.722 0.591 1.578 0.000 0.000 0.000 3/17280 300.0 0.698 0.571 1.525 0.000 0.000 0.000 3/17280 310.0 0.675 0.552 1.475 0.000 0.000 0.000 3/17280 320.0 0.653 0.535 1.429 0.000 0.000 0.000 3/17280 330.0 0.633 0.519 1.385 0.000 0.000 0.000 3/17280 340.0 0.615 0.503 1.345 0.000 0.000 0.000 3/17280 350.0 0.597 0.489 1.306 0.000 0.000 0.000 3/17280 360.0 0.580 0.475 1.270 0.000 0.000 0.000 3/17280 370.0 0.564 0.462 1.235 0.000 0.000 0.000 3/17280 380.0 0.549 0.450 1.203 0.000 0.000 0.000 3/17280 390.0 0.535 0.439 1.172 0.000 0.000 0.000 3/17280 400.0 0.522 0.428 1.143 0.000 0.000 0.000 3/17280 410.0 0.509 0.417 1.115 0.000 0.000 0.000 3/17280 420.0 0.497 0.407 1.088 0.000 0.000 0.000 3/17280 430.0 0.485 0.398 1.063 0.000 0.000 0.000 3/17280 440.0 0.474 0.389 1.039 0.000 0.000 0.000 3/17280 450.0 0.464 0.380 1.016 0.000 0.000 0.000 3/17280 460.0 0.454 0.372 0.994 0.000 0.000 0.000 3/17280 470.0 0.444 0.364 0.973 0.000 0.000 0.000 3/17280 480.0 0.435 0.356 0.952 0.000 0.000 0.000 3/17280 490.0 0.426 0.349 0.933 0.000 0.000 0.000 3/17280 500.0 0.417 0.342 0.914 0.000 0.000 0.000 3/17280 510.0 0.409 0.335 0.896 0.000 0.000 0.000 3/17280 520.0 0.401 0.329 0.879 0.000 0.000 0.000 3/17280 530.0 0.394 0.323 0.863 0.000 0.000 0.000 3/17280 540.0 0.386 0.317 0.847 0.000 0.000 0.000 3/17280 550.0 0.379 0.311 0.831 0.000 0.000 0.000 3/17280 560.0 0.372 0.306 0.817 0.000 0.000 0.000 3/17280 570.0 0.366 0.300 0.802 0.000 0.000 0.000 3/17280 580.0 0.360 0.295 0.788 0.000 0.000 0.000 3/17280 590.0 0.354 0.290 0.775 0.000 0.000 0.000 3/17280 600.0 0.348 0.285 0.762 0.000 0.000 0.000 3/17280 610.0 0.342 0.281 0.750 0.000 0.000 0.000 3/17280 620.0 0.336 0.276 0.738 0.000 0.000 0.000 3/17280 630.0 0.331 0.272 0.726 0.000 0.000 0.000 3/17280 640.0 0.326 0.267 0.715 0.000 0.000 0.000 3/17280 650.0 0.321 0.263 0.704 0.000 0.000 0.000 3/17280 660.0 0.316 0.259 0.693 0.000 0.000 0.000 3/17280 670.0 0.311 0.256 0.683 0.000 0.000 0.000 3/17280 680.0 0.307 0.252 0.673 0.000 0.000 0.000 3/17280 690.0 0.302 0.248 0.663 0.000 0.000 0.000 3/17280 700.0 0.298 0.245 0.654 0.000 0.000 0.000 3/17280 710.0 0.294 0.241 0.644 0.000 0.000 0.000 3/17280 720.0 0.290 0.238 0.636 0.000 0.000 0.000 3/17280 730.0 0.286 0.235 0.627 0.000 0.000 0.000 3/17280 740.0 0.282 0.231 0.618 0.000 0.000 0.000 3/17280 750.0 0.278 0.228 0.610 0.000 0.000 0.000 3/17280 760.0 0.275 0.225 0.602 0.000 0.000 0.000 3/17280 770.0 0.271 0.222 0.594 0.000 0.000 0.000 3/17280 780.0 0.267 0.220 0.587 0.000 0.000 0.000 3/17280 790.0 0.264 0.217 0.579 0.000 0.000 0.000 3/17280 800.0 0.261 0.214 0.572 0.000 0.000 0.000 3/17280 810.0 0.258 0.211 0.565 0.000 0.000 0.000 3/17280 820.0 0.254 0.209 0.558 0.000 0.000 0.000 3/17280 830.0 0.251 0.206 0.552 0.000 0.000 0.000 3/17280 840.0 0.248 0.204 0.545 0.000 0.000 0.000 3/17280 850.0 0.245 0.202 0.539 0.000 0.000 0.000 3/17280 860.0 0.243 0.199 0.532 0.000 0.000 0.000 3/17280 870.0 0.240 0.197 0.526 0.000 0.000 0.000 3/17280 880.0 0.237 0.195 0.520 0.000 0.000 0.000 3/17280 890.0 0.234 0.192 0.514 0.000 0.000 0.000 3/17280 900.0 0.232 0.190 0.509 0.000 0.000 0.000 3/17280 910.0 0.229 0.188 0.503 0.000 0.000 0.000 3/17280 920.0 0.227 0.186 0.498 0.000 0.000 0.000 3/17280 930.0 0.224 0.184 0.492 0.000 0.000 0.000 3/17280 940.0 0.222 0.182 0.487 0.000 0.000 0.000 3/17280 950.0 0.220 0.180 0.482 0.000 0.000 0.000 3/17280 960.0 0.217 0.178 0.477 0.000 0.000 0.000 3/17280 970.0 0.215 0.177 0.472 0.000 0.000 0.000 3/17280 980.0 0.213 0.175 0.467 0.000 0.000 0.000 3/17280 990.0 0.211 0.173 0.463 0.000 0.000 0.000 3/17280 1000.0 0.209 0.171 0.458 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m4312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:07:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|